MMsINC Database Search


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

MMsINC code: MMs02248486

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(cc(C(=O)C)c1O)C

InChI:

InChI=1/C9H9ClO2/c1-5-3-7(6(2)11)9(12)8(10)4-5/h3-4,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0427 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.54341	SlogP: 2.55662	Reactive groups: 0

Topological Properties
Globularity: 0.0380857	Sterimol/B1: 2.31832	Sterimol/B2: 2.32513	Sterimol/B3: 2.49623
Sterimol/B4: 7.17594	Sterimol/L: 10.1585

Surface and Volume Properties
Accessible surface: 360.816	Positive charged surface: 183.599	Negative charged surface: 177.216	Volume: 167.625
Hydrophobic surface: 290.032	Hydrophilic surface: 70.784

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.