MMsINC Database Search


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MMsINC code: MMs02550132

Type: Neutral
Formula: C₁₃H₁₀Cl₂O

SMILES:

Clc1cc(ccc1)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C13H10Cl2O/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/h1-8,13,16H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0677 kcal/mol

Physical Properties
Molecular Weight: 253.128 g/mol	logS: -4.39238	SlogP: 4.1706	Reactive groups: 0

Topological Properties
Globularity: 0.183013	Sterimol/B1: 2.49327	Sterimol/B2: 3.40219	Sterimol/B3: 4.72939
Sterimol/B4: 5.956	Sterimol/L: 12.8099

Surface and Volume Properties
Accessible surface: 440.385	Positive charged surface: 161.114	Negative charged surface: 279.272	Volume: 225.25
Hydrophobic surface: 402.274	Hydrophilic surface: 38.111

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.