MMsINC Database Search


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MMsINC code: MMs02300231

Type: Neutral
Formula: C₁₂H₁₇ClO₂

SMILES:

Clc1ccc(cc1)C(O)(C(O)(CC)C)C

InChI:

InChI=1/C12H17ClO2/c1-4-11(2,14)12(3,15)9-5-7-10(13)8-6-9/h5-8,14-15H,4H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1856 kcal/mol

Physical Properties
Molecular Weight: 228.719 g/mol	logS: -2.87105	SlogP: 3.02	Reactive groups: 0

Topological Properties
Globularity: 0.221811	Sterimol/B1: 2.57244	Sterimol/B2: 3.27656	Sterimol/B3: 4.29462
Sterimol/B4: 4.57079	Sterimol/L: 13.5655

Surface and Volume Properties
Accessible surface: 418.288	Positive charged surface: 219.05	Negative charged surface: 199.238	Volume: 221.625
Hydrophobic surface: 318.542	Hydrophilic surface: 99.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.