MMsINC Database Search


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

MMsINC code: MMs02341403

Type: Neutral
Formula: C₁₂H₁₅ClO

SMILES:

Clc1cc(ccc1)C1(O)CCCCC1

InChI:

InChI=1/C12H15ClO/c13-11-6-4-5-10(9-11)12(14)7-2-1-3-8-12/h4-6,9,14H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3394 kcal/mol

Physical Properties
Molecular Weight: 210.704 g/mol	logS: -3.36133	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.136736	Sterimol/B1: 2.60988	Sterimol/B2: 3.01129	Sterimol/B3: 3.48178
Sterimol/B4: 5.89453	Sterimol/L: 12.0781

Surface and Volume Properties
Accessible surface: 404.15	Positive charged surface: 229.97	Negative charged surface: 174.18	Volume: 207.125
Hydrophobic surface: 378.339	Hydrophilic surface: 25.811

Pharmacophoric Properties
Hydrogen bond donors: 1	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.