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MMsINC code: MMs02477425

Type: Neutral
Formula: C₁₃H₁₅ClO₂

SMILES:

Clc1ccc(cc1)\C=C(/C(C(O)=O)(C)C)\C

InChI:

InChI=1/C13H15ClO2/c1-9(13(2,3)12(15)16)8-10-4-6-11(14)7-5-10/h4-8H,1-3H3,(H,15,16)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6892 kcal/mol

Physical Properties
Molecular Weight: 238.714 g/mol	logS: -3.5237	SlogP: 3.8541	Reactive groups: 0

Topological Properties
Globularity: 0.110235	Sterimol/B1: 2.35452	Sterimol/B2: 2.582	Sterimol/B3: 4.04275
Sterimol/B4: 5.28065	Sterimol/L: 13.9395

Surface and Volume Properties
Accessible surface: 442.151	Positive charged surface: 224.521	Negative charged surface: 217.63	Volume: 228.625
Hydrophobic surface: 333.495	Hydrophilic surface: 108.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02477426
NCID-ZINC05575358