MMsINC Database Search


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

MMsINC code: MMs03504519

Type: Neutral
Formula: C₁₆H₂₈O

SMILES:

OC1CC(CCC1)C1C2CC(C1)C(C)(C)C2C

InChI:

InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3/t10-,11-,12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.1 kcal/mol

Physical Properties
Molecular Weight: 236.399 g/mol	logS: -5.80726	SlogP: 3.8558	Reactive groups: 0

Topological Properties
Globularity: 0.166471	Sterimol/B1: 2.01122	Sterimol/B2: 2.9857	Sterimol/B3: 4.79075
Sterimol/B4: 5.78403	Sterimol/L: 13.1999

Surface and Volume Properties
Accessible surface: 460.616	Positive charged surface: 349.675	Negative charged surface: 110.94	Volume: 266.375
Hydrophobic surface: 362.944	Hydrophilic surface: 97.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.