MMsINC Database Search


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

MMsINC code: MMs02635830

Type: Neutral
Formula: C₁₃H₁₅ClO₂

SMILES:

Clc1cc(cc(C=O)c1O)C1CCCCC1

InChI:

InChI=1/C13H15ClO2/c14-12-7-10(6-11(8-15)13(12)16)9-4-2-1-3-5-9/h6-9,16H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4626 kcal/mol

Physical Properties
Molecular Weight: 238.714 g/mol	logS: -4.71131	SlogP: 3.9058	Reactive groups: 1

Topological Properties
Globularity: 0.119796	Sterimol/B1: 3.19006	Sterimol/B2: 3.60619	Sterimol/B3: 3.66454
Sterimol/B4: 6.41587	Sterimol/L: 13.1176

Surface and Volume Properties
Accessible surface: 440.459	Positive charged surface: 279.165	Negative charged surface: 161.293	Volume: 224.125
Hydrophobic surface: 345.901	Hydrophilic surface: 94.558

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.