MMsINC Database Search


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MMsINC code: MMs00048819

Type: Neutral
Formula: C₁₃H₇Cl₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)c2ccccc2Cl)c1O

InChI:

InChI=1/C13H7Cl3O2/c14-7-5-9(13(18)11(16)6-7)12(17)8-3-1-2-4-10(8)15/h1-6,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5273 kcal/mol

Physical Properties
Molecular Weight: 301.556 g/mol	logS: -5.29861	SlogP: 4.5834	Reactive groups: 0

Topological Properties
Globularity: 0.129962	Sterimol/B1: 2.46865	Sterimol/B2: 4.08412	Sterimol/B3: 5.72093
Sterimol/B4: 5.73918	Sterimol/L: 13.5981

Surface and Volume Properties
Accessible surface: 464.703	Positive charged surface: 155.574	Negative charged surface: 309.129	Volume: 241.625
Hydrophobic surface: 402.539	Hydrophilic surface: 62.164

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.