MMsINC Database Search


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

MMsINC code: MMs02144182

Type: Neutral
Formula: C₁₀H₉ClO

SMILES:

Clc1ccccc1\C=C\C(=O)C

InChI:

InChI=1/C10H9ClO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8358 kcal/mol

Physical Properties
Molecular Weight: 180.634 g/mol	logS: -2.93726	SlogP: 2.9422	Reactive groups: 1

Topological Properties
Globularity: 0.00901512	Sterimol/B1: 2.3744	Sterimol/B2: 2.37571	Sterimol/B3: 3.6172
Sterimol/B4: 5.4347	Sterimol/L: 12.4106

Surface and Volume Properties
Accessible surface: 377.59	Positive charged surface: 165.835	Negative charged surface: 211.755	Volume: 173
Hydrophobic surface: 337.826	Hydrophilic surface: 39.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.