MMsINC Database Search


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

MMsINC code: MMs02518360

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

Oc1cc2c(cc1C)C(CCC2C)C(CCC=C(C)C)C

InChI:

InChI=1/C20H30O/c1-13(2)7-6-8-14(3)17-10-9-15(4)18-12-20(21)16(5)11-19(17)18/h7,11-12,14-15,17,21H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7597 kcal/mol

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -6.97438	SlogP: 6.06402	Reactive groups: 0

Topological Properties
Globularity: 0.0702907	Sterimol/B1: 1.969	Sterimol/B2: 3.73277	Sterimol/B3: 3.7352
Sterimol/B4: 8.95145	Sterimol/L: 16.1011

Surface and Volume Properties
Accessible surface: 565.321	Positive charged surface: 398.91	Negative charged surface: 166.411	Volume: 322.375
Hydrophobic surface: 473.69	Hydrophilic surface: 91.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.