MMsINC Database Search


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

MMsINC code: MMs00042272

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1026 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.30395	SlogP: 3.58502	Reactive groups: 0

Topological Properties
Globularity: 0.132877	Sterimol/B1: 1.969	Sterimol/B2: 3.49643	Sterimol/B3: 4.77492
Sterimol/B4: 7.41627	Sterimol/L: 12.1862

Surface and Volume Properties
Accessible surface: 443.59	Positive charged surface: 222.409	Negative charged surface: 221.18	Volume: 227.625
Hydrophobic surface: 375.63	Hydrophilic surface: 67.96

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.