MMsINC Database Search


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MMsINC code: MMs00793189

Type: Neutral
Formula: C₂₀H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccccc2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H16ClNO2/c21-17-11-12-19(24-14-15-7-3-1-4-8-15)18(13-17)22-20(23)16-9-5-2-6-10-16/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4264 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -5.90744	SlogP: 5.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0656178	Sterimol/B1: 2.47688	Sterimol/B2: 3.60943	Sterimol/B3: 3.68949
Sterimol/B4: 10.8838	Sterimol/L: 14.5688

Surface and Volume Properties
Accessible surface: 610.765	Positive charged surface: 298	Negative charged surface: 312.766	Volume: 320.375
Hydrophobic surface: 571.261	Hydrophilic surface: 39.504

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.