MMsINC Database Search


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MMsINC code: MMs02550159

Type: Neutral
Formula: C₁₃H₉Cl₂FO

SMILES:

Clc1cc(ccc1Cl)C(O)c1ccc(F)cc1

InChI:

InChI=1/C13H9Cl2FO/c14-11-6-3-9(7-12(11)15)13(17)8-1-4-10(16)5-2-8/h1-7,13,17H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3124 kcal/mol

Physical Properties
Molecular Weight: 271.118 g/mol	logS: -4.68736	SlogP: 4.3097	Reactive groups: 0

Topological Properties
Globularity: 0.184101	Sterimol/B1: 2.46985	Sterimol/B2: 4.00572	Sterimol/B3: 4.10826
Sterimol/B4: 5.97152	Sterimol/L: 13.0393

Surface and Volume Properties
Accessible surface: 440.551	Positive charged surface: 157.686	Negative charged surface: 282.865	Volume: 226.5
Hydrophobic surface: 401.702	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.