MMsINC Database Search


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

MMsINC code: MMs02326325

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

O(CC)c1ccc(cc1CCC)C

InChI:

InChI=1/C12H18O/c1-4-6-11-9-10(3)7-8-12(11)13-5-2/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8345 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.4273	SlogP: 3.34619	Reactive groups: 0

Topological Properties
Globularity: 0.0732629	Sterimol/B1: 2.22366	Sterimol/B2: 2.41558	Sterimol/B3: 3.04915
Sterimol/B4: 8.19065	Sterimol/L: 11.5674

Surface and Volume Properties
Accessible surface: 431.829	Positive charged surface: 304.104	Negative charged surface: 127.726	Volume: 207.625
Hydrophobic surface: 385.18	Hydrophilic surface: 46.649

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.