MMsINC Database Search


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MMsINC code: MMs00677187

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O=C1N(CC(OC(C(=O)c2ccc(cc2)C)c2ccccc2)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C25H19NO5/c1-16-11-13-17(14-12-16)22(28)23(18-7-3-2-4-8-18)31-21(27)15-26-24(29)19-9-5-6-10-20(19)25(26)30/h2-14,23H,15H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9381 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -6.68397	SlogP: 3.85392	Reactive groups: 1

Topological Properties
Globularity: 0.100711	Sterimol/B1: 2.572	Sterimol/B2: 3.20686	Sterimol/B3: 5.64807
Sterimol/B4: 8.90025	Sterimol/L: 19.0004

Surface and Volume Properties
Accessible surface: 700.886	Positive charged surface: 371.52	Negative charged surface: 329.367	Volume: 384.75
Hydrophobic surface: 560.731	Hydrophilic surface: 140.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.