MMsINC Database Search


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MMsINC code: MMs00603158

Type: Tautomer
Formula: C₁₂H₁₃ClO₂

SMILES:

Clc1ccccc1\C=C/C(=O)C(O)(C)C

InChI:

InChI=1/C12H13ClO2/c1-12(2,15)11(14)8-7-9-5-3-4-6-10(9)13/h3-8,15H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4098 kcal/mol

Physical Properties
Molecular Weight: 224.687 g/mol	logS: -3.38178	SlogP: 2.6932	Reactive groups: 1

Topological Properties
Globularity: 0.137022	Sterimol/B1: 2.42358	Sterimol/B2: 3.10123	Sterimol/B3: 4.78613
Sterimol/B4: 5.49318	Sterimol/L: 11.6628

Surface and Volume Properties
Accessible surface: 427.2	Positive charged surface: 229.95	Negative charged surface: 197.251	Volume: 215.25
Hydrophobic surface: 346.721	Hydrophilic surface: 80.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00603157
CHEMBRIDGE-ZINC00297037