MMsINC Database Search


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

MMsINC code: MMs02218220

Type: Neutral
Formula: C₁₃H₁₅ClO₂

SMILES:

Clc1ccccc1C(OC1CCCCC1)=O

InChI:

InChI=1/C13H15ClO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9605 kcal/mol

Physical Properties
Molecular Weight: 238.714 g/mol	logS: -3.97204	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0664729	Sterimol/B1: 2.46746	Sterimol/B2: 2.78204	Sterimol/B3: 3.69498
Sterimol/B4: 6.16332	Sterimol/L: 14.3135

Surface and Volume Properties
Accessible surface: 454.804	Positive charged surface: 274.304	Negative charged surface: 180.5	Volume: 227.875
Hydrophobic surface: 434.967	Hydrophilic surface: 19.837

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.