NCID-ZINC04804445

MMsINC code: MMs02408661

• Type: Neutral
• Formula: C₂₀H₂₈O₂
• SMILES: OC1CCC2C3C(CCC12C)C1(CC(=C)C(=O)C=C1CC3)C
• InChI: InChI=1/C20H28O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h10,14-16,18,22H,1,4-9,11H2,2-3H3/t14-,15-,16-,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=137.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.442 g/mol
• logS: -4.76812
• SlogP: 4.0453
• Reactive groups: 1

Topological Properties

• Globularity: 0.17191
• Sterimol/B1: 2.6468
• Sterimol/B2: 3.81243
• Sterimol/B3: 5.09001
• Sterimol/B4: 5.39429
• Sterimol/L: 14.3498

Surface and Volume Properties

• Accessible surface: 500.66
• Positive charged surface: 337.975
• Negative charged surface: 162.685
• Volume: 308.25
• Hydrophobic surface: 356.844
• Hydrophilic surface: 143.816

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 0
• Oprea's lead like rule: 1