MMsINC Database Search


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MMsINC code: MMs00601319

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(OC(=O)c2cc(N)c(cc2)C)cc1

InChI:

InChI=1/C14H12ClNO2/c1-9-2-3-10(8-13(9)16)14(17)18-12-6-4-11(15)5-7-12/h2-8H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9771 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.11458	SlogP: 3.44982	Reactive groups: 0

Topological Properties
Globularity: 0.0493668	Sterimol/B1: 3.21756	Sterimol/B2: 3.35962	Sterimol/B3: 3.55004
Sterimol/B4: 4.75369	Sterimol/L: 16.2699

Surface and Volume Properties
Accessible surface: 487.596	Positive charged surface: 247.873	Negative charged surface: 239.723	Volume: 240.875
Hydrophobic surface: 404.672	Hydrophilic surface: 82.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.