MMsINC Database Search


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MMsINC code: MMs02694740

Type: Neutral
Formula: C₁₃H₇Cl₂FO₂

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H7Cl2FO2/c14-9-3-6-12(11(15)7-9)18-13(17)8-1-4-10(16)5-2-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2191 kcal/mol

Physical Properties
Molecular Weight: 285.101 g/mol	logS: -5.2625	SlogP: 4.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0817773	Sterimol/B1: 2.34236	Sterimol/B2: 2.57732	Sterimol/B3: 4.36243
Sterimol/B4: 5.06372	Sterimol/L: 15.6627

Surface and Volume Properties
Accessible surface: 465.115	Positive charged surface: 164.098	Negative charged surface: 301.017	Volume: 231.25
Hydrophobic surface: 439.768	Hydrophilic surface: 25.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.