MMsINC Database Search


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MMsINC code: MMs02548598

Type: Neutral
Formula: C₁₃H₁₀ClFO

SMILES:

Clc1ccc(cc1F)C(O)c1ccccc1

InChI:

InChI=1/C13H10ClFO/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13,16H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7044 kcal/mol

Physical Properties
Molecular Weight: 236.673 g/mol	logS: -3.95307	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.181053	Sterimol/B1: 2.84613	Sterimol/B2: 3.73141	Sterimol/B3: 3.77435
Sterimol/B4: 5.20158	Sterimol/L: 12.8101

Surface and Volume Properties
Accessible surface: 421.908	Positive charged surface: 173.251	Negative charged surface: 248.657	Volume: 212.625
Hydrophobic surface: 383.807	Hydrophilic surface: 38.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.