MMsINC Database Search


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

MMsINC code: MMs03272396

Type: Neutral
Formula: C₂₀H₂₈O

SMILES:

O=CC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8759 kcal/mol

Physical Properties
Molecular Weight: 284.443 g/mol	logS: -6.08822	SlogP: 5.01917	Reactive groups: 1

Topological Properties
Globularity: 0.121049	Sterimol/B1: 2.77509	Sterimol/B2: 4.45792	Sterimol/B3: 4.52439
Sterimol/B4: 5.19812	Sterimol/L: 14.5259

Surface and Volume Properties
Accessible surface: 516.919	Positive charged surface: 358.743	Negative charged surface: 158.176	Volume: 308.875
Hydrophobic surface: 400.076	Hydrophilic surface: 116.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.