MMsINC Database Search


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MMsINC code: MMs02990396

Type: Neutral
Formula: C₁₃H₈Cl₃NO₂

SMILES:

Clc1cc(NC(=O)c2ccc(Cl)cc2)cc(Cl)c1O

InChI:

InChI=1/C13H8Cl3NO2/c14-8-3-1-7(2-4-8)13(19)17-9-5-10(15)12(18)11(16)6-9/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1038 kcal/mol

Physical Properties
Molecular Weight: 316.571 g/mol	logS: -5.19579	SlogP: 4.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0148827	Sterimol/B1: 2.6169	Sterimol/B2: 3.02051	Sterimol/B3: 3.50271
Sterimol/B4: 5.72954	Sterimol/L: 16.0535

Surface and Volume Properties
Accessible surface: 496.367	Positive charged surface: 170.179	Negative charged surface: 326.189	Volume: 253.5
Hydrophobic surface: 421.585	Hydrophilic surface: 74.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.