MMsINC Database Search


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

MMsINC code: MMs02344317

Type: Neutral
Formula: C₁₂H₁₃ClO₃

SMILES:

Clc1ccc(OCC(OC\C=C\C)=O)cc1

InChI:

InChI=1/C12H13ClO3/c1-2-3-8-15-12(14)9-16-11-6-4-10(13)5-7-11/h2-7H,8-9H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2127 kcal/mol

Physical Properties
Molecular Weight: 240.686 g/mol	logS: -3.40435	SlogP: 2.8381	Reactive groups: 1

Topological Properties
Globularity: 0.0146635	Sterimol/B1: 2.25655	Sterimol/B2: 2.93357	Sterimol/B3: 3.26031
Sterimol/B4: 4.59244	Sterimol/L: 17.9126

Surface and Volume Properties
Accessible surface: 493.597	Positive charged surface: 265.516	Negative charged surface: 228.08	Volume: 227.375
Hydrophobic surface: 404.89	Hydrophilic surface: 88.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.