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CHEMBRIDGE-ZINC01154758

MMsINC code: MMs00673625

Type: Neutral
Formula: C₂₇H₃₁FN₂O₅

SMILES:

Fc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=O)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C27H31FN2O5/c1-3-35-22-10-7-20(17-18(22)2)25(31)23-24(19-5-8-21(28)9-6-19)30(27(33)26(23)32)12-4-11-29-13-15-34-16-14-29/h5-10,17,24,32H,3-4,11-16H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.92 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 482.552 g/mol	logS: -5.08678	SlogP: 3.92892	Reactive groups: 1

Topological Properties
Globularity: 0.136168	Sterimol/B1: 2.38932	Sterimol/B2: 4.70326	Sterimol/B3: 6.43982
Sterimol/B4: 12.3262	Sterimol/L: 17.7726

Surface and Volume Properties
Accessible surface: 801.612	Positive charged surface: 545.022	Negative charged surface: 256.59	Volume: 458.25
Hydrophobic surface: 657.215	Hydrophilic surface: 144.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00673629 CHEMBRIDGE-ZINC01154758	MMs00673631 CHEMBRIDGE-ZINC01154758	MMs00673627 CHEMBRIDGE-ZINC01154758
MMs00673632 CHEMBRIDGE-ZINC01154758	MMs00673626 CHEMBRIDGE-ZINC01154758	MMs00673628 CHEMBRIDGE-ZINC01154758
MMs00673630 CHEMBRIDGE-ZINC01154758