MMsINC Database Search


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

MMsINC code: MMs02324107

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C9H9ClO3/c1-12-9(11)6-13-8-4-2-7(10)3-5-8/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6095 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.57772	SlogP: 1.8918	Reactive groups: 1

Topological Properties
Globularity: 0.0132137	Sterimol/B1: 2.37588	Sterimol/B2: 2.37611	Sterimol/B3: 3.74292
Sterimol/B4: 3.96381	Sterimol/L: 14.6853

Surface and Volume Properties
Accessible surface: 407.096	Positive charged surface: 229.154	Negative charged surface: 177.942	Volume: 177
Hydrophobic surface: 350.653	Hydrophilic surface: 56.443

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.