MMsINC Database Search


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MMsINC code: MMs02548591

Type: Neutral
Formula: C₁₃H₁₀ClFO

SMILES:

Clc1cc(ccc1)C(O)c1cc(F)ccc1

InChI:

InChI=1/C13H10ClFO/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/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)=51.136 kcal/mol

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

Topological Properties
Globularity: 0.180727	Sterimol/B1: 2.52467	Sterimol/B2: 2.62519	Sterimol/B3: 4.80633
Sterimol/B4: 5.95915	Sterimol/L: 11.711

Surface and Volume Properties
Accessible surface: 421.675	Positive charged surface: 171.882	Negative charged surface: 249.793	Volume: 213.375
Hydrophobic surface: 382.826	Hydrophilic surface: 38.849

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.