MMsINC Database Search


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

MMsINC code: MMs02890934

Type: Neutral
Formula: C₇H₅ClO₂

SMILES:

Clc1cc(O)ccc1C=O

InChI:

InChI=1/C7H5ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5826 kcal/mol

Physical Properties
Molecular Weight: 156.568 g/mol	logS: -1.76333	SlogP: 1.8581	Reactive groups: 1

Topological Properties
Globularity: 0.0095078	Sterimol/B1: 2.1348	Sterimol/B2: 2.19825	Sterimol/B3: 2.53554
Sterimol/B4: 5.83389	Sterimol/L: 9.77128

Surface and Volume Properties
Accessible surface: 307.258	Positive charged surface: 154.042	Negative charged surface: 153.215	Volume: 131.375
Hydrophobic surface: 203.583	Hydrophilic surface: 103.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.