MMsINC Database Search


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MMsINC code: MMs01388091

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O)c1ccccc1

InChI:

InChI=1/C25H19NO4/c27-24(26-23-15-7-9-18-8-4-5-14-22(18)23)17-29-25(28)19-10-6-13-21(16-19)30-20-11-2-1-3-12-20/h1-16H,17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.514 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -7.42363	SlogP: 5.4276	Reactive groups: 0

Topological Properties
Globularity: 0.0297584	Sterimol/B1: 2.905	Sterimol/B2: 3.70517	Sterimol/B3: 5.08564
Sterimol/B4: 6.25261	Sterimol/L: 21.9735

Surface and Volume Properties
Accessible surface: 705.944	Positive charged surface: 378.885	Negative charged surface: 314.939	Volume: 379.125
Hydrophobic surface: 629.034	Hydrophilic surface: 76.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.