MMsINC Database Search


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

MMsINC code: MMs02997532

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

OC(C)c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C18H28O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-12,19H,7-9H2,1-6H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0089 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -6.40937	SlogP: 4.74677	Reactive groups: 0

Topological Properties
Globularity: 0.183969	Sterimol/B1: 2.58695	Sterimol/B2: 2.72269	Sterimol/B3: 4.88014
Sterimol/B4: 7.08614	Sterimol/L: 11.7446

Surface and Volume Properties
Accessible surface: 501.261	Positive charged surface: 348.227	Negative charged surface: 153.034	Volume: 291.75
Hydrophobic surface: 348.263	Hydrophilic surface: 152.998

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

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.