MMsINC Database Search


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MMsINC code: MMs00858953

Type: Neutral
Formula: C₂₁H₂₃FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H23FN2O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)21(26)24-10-8-23(9-11-24)20(25)14-4-6-16(22)7-5-14/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.214 kcal/mol

Physical Properties
Molecular Weight: 402.422 g/mol	logS: -3.85446	SlogP: 2.4497	Reactive groups: 0

Topological Properties
Globularity: 0.115782	Sterimol/B1: 2.49323	Sterimol/B2: 3.01734	Sterimol/B3: 5.91734
Sterimol/B4: 7.69243	Sterimol/L: 16.1816

Surface and Volume Properties
Accessible surface: 654.419	Positive charged surface: 477.061	Negative charged surface: 177.358	Volume: 369
Hydrophobic surface: 569.033	Hydrophilic surface: 85.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.