NCID-ZINC04933934

MMsINC code: MMs02416840

• Type: Neutral
• Formula: C₁₉H₂₆O₂
• SMILES: OC1CCC2C3C(CCC12C)C1(C(C=CCC1)=C3C=O)C
• InChI: InChI=1/C19H26O2/c1-18-9-4-3-5-13(18)12(11-20)17-14-6-7-16(21)19(14,2)10-8-15(17)18/h3,5,11,14-17,21H,4,6-10H2,1-2H3/t14-,15+,16-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=144.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.415 g/mol
• logS: -3.96369
• SlogP: 3.6552
• Reactive groups: 1

Topological Properties

• Globularity: 0.14876
• Sterimol/B1: 2.3847
• Sterimol/B2: 3.77112
• Sterimol/B3: 4.88689
• Sterimol/B4: 5.74139
• Sterimol/L: 13.6764

Surface and Volume Properties

• Accessible surface: 480.917
• Positive charged surface: 360.944
• Negative charged surface: 119.973
• Volume: 294.25
• Hydrophobic surface: 353.282
• Hydrophilic surface: 127.635

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