MMsINC Database Search


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

MMsINC code: MMs02461981

Type: Neutral
Formula: C₂₀H₃₂O

SMILES:

OC1(CCC2C3C(C4C(CCCC4)=CC3)CCC12C)CC

InChI:

InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3/t15-,16-,17-,18-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.576 kcal/mol

Physical Properties
Molecular Weight: 288.475 g/mol	logS: -5.2886	SlogP: 5.0903	Reactive groups: 0

Topological Properties
Globularity: 0.109192	Sterimol/B1: 3.5071	Sterimol/B2: 3.62355	Sterimol/B3: 3.78034
Sterimol/B4: 4.64662	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 503.258	Positive charged surface: 387.495	Negative charged surface: 115.763	Volume: 312.5
Hydrophobic surface: 428.785	Hydrophilic surface: 74.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.