MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03917042

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)=64.3625 kcal/mol

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

Topological Properties
Globularity: 0.0502272	Sterimol/B1: 2.43105	Sterimol/B2: 3.66327	Sterimol/B3: 3.76639
Sterimol/B4: 5.16619	Sterimol/L: 14.9242

Surface and Volume Properties
Accessible surface: 449.212	Positive charged surface: 271.107	Negative charged surface: 178.105	Volume: 222
Hydrophobic surface: 350.27	Hydrophilic surface: 98.942

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03917043
SIAL-ZINC04528961