MMsINC Database Search


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

MMsINC code: MMs03321316

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC1(CCCC1)Cc1ccccc1

InChI:

InChI=1/C12H16O/c13-12(8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5302 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.17329	SlogP: 2.53417	Reactive groups: 0

Topological Properties
Globularity: 0.136273	Sterimol/B1: 3.11832	Sterimol/B2: 3.39028	Sterimol/B3: 3.60343
Sterimol/B4: 4.26463	Sterimol/L: 12.0804

Surface and Volume Properties
Accessible surface: 387.124	Positive charged surface: 253.984	Negative charged surface: 133.141	Volume: 192
Hydrophobic surface: 359.246	Hydrophilic surface: 27.878

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.