MMsINC Database Search


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

MMsINC code: MMs02493980

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O=C1CCC2(C(CCC3C2CC=C(CO)C3C=C)C1(C)C)C

InChI:

InChI=1/C20H30O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h5-6,14-17,21H,1,7-12H2,2-4H3/t14-,15+,16-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.455 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.91674	SlogP: 4.1488	Reactive groups: 0

Topological Properties
Globularity: 0.27072	Sterimol/B1: 2.80702	Sterimol/B2: 4.56301	Sterimol/B3: 4.68861
Sterimol/B4: 5.77113	Sterimol/L: 12.6329

Surface and Volume Properties
Accessible surface: 513.508	Positive charged surface: 355.035	Negative charged surface: 158.473	Volume: 317.75
Hydrophobic surface: 333.819	Hydrophilic surface: 179.689

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.