MMsINC Database Search


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MMsINC code: MMs02659117

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc(C)c(cc1)C(OC)=O

InChI:

InChI=1/C14H12ClNO2/c1-9-12(14(17)18-2)7-8-13(16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1236 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.95133	SlogP: 3.49702	Reactive groups: 0

Topological Properties
Globularity: 0.00801407	Sterimol/B1: 2.23614	Sterimol/B2: 2.37555	Sterimol/B3: 2.50467
Sterimol/B4: 6.19018	Sterimol/L: 16.3735

Surface and Volume Properties
Accessible surface: 479.445	Positive charged surface: 268.224	Negative charged surface: 205.91	Volume: 241.875
Hydrophobic surface: 440.43	Hydrophilic surface: 39.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.