MMsINC Database Search


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

MMsINC code: MMs01875151

Type: Neutral
Formula: C₁₈H₃₂O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCCCCC)C

InChI:

InChI=1/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14-,15+,16+,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.855 kcal/mol

Physical Properties
Molecular Weight: 280.452 g/mol	logS: -4.0759	SlogP: 4.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0884272	Sterimol/B1: 3.28612	Sterimol/B2: 4.62231	Sterimol/B3: 5.10931
Sterimol/B4: 5.62029	Sterimol/L: 16.2157

Surface and Volume Properties
Accessible surface: 547.161	Positive charged surface: 430.584	Negative charged surface: 116.576	Volume: 308
Hydrophobic surface: 436.184	Hydrophilic surface: 110.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.