MMsINC Database Search


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MMsINC code: MMs02691868

Type: Neutral
Formula: C₁₃H₈ClFO₂

SMILES:

Clc1ccccc1OC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H8ClFO2/c14-11-3-1-2-4-12(11)17-13(16)9-5-7-10(15)8-6-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0976 kcal/mol

Physical Properties
Molecular Weight: 250.656 g/mol	logS: -4.52821	SlogP: 3.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0863434	Sterimol/B1: 2.24436	Sterimol/B2: 2.64169	Sterimol/B3: 4.08313
Sterimol/B4: 5.20742	Sterimol/L: 14.4544

Surface and Volume Properties
Accessible surface: 436.354	Positive charged surface: 187.336	Negative charged surface: 249.018	Volume: 215.625
Hydrophobic surface: 409.263	Hydrophilic surface: 27.091

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.