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MMsINC code: MMs03850505

Type: Neutral
Formula: C₁₂H₁₃ClO₃

SMILES:

Clc1cc(ccc1OC)\C=C(\CC(O)=O)/C

InChI:

InChI=1/C12H13ClO3/c1-8(6-12(14)15)5-9-3-4-11(16-2)10(13)7-9/h3-5,7H,6H2,1-2H3,(H,14,15)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8908 kcal/mol

Physical Properties
Molecular Weight: 240.686 g/mol	logS: -3.17054	SlogP: 3.2266	Reactive groups: 0

Topological Properties
Globularity: 0.0529413	Sterimol/B1: 2.74997	Sterimol/B2: 2.78743	Sterimol/B3: 3.32283
Sterimol/B4: 6.3057	Sterimol/L: 13.2286

Surface and Volume Properties
Accessible surface: 434.241	Positive charged surface: 262.316	Negative charged surface: 171.925	Volume: 220.75
Hydrophobic surface: 352.184	Hydrophilic surface: 82.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs03850506
PUBCHEM-ZINC06753435