NCID-ZINC04962130

MMsINC code: MMs02418796

• Type: Neutral
• Formula: C₁₉H₃₀O₂
• SMILES: OC1C2(C(CC1O)C1C(CC2)C2(C(CC1)C=CCC2)C)C
• InChI: InChI=1/C19H30O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h3,5,12-17,20-21H,4,6-11H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=130.115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.447 g/mol
• logS: -5.05535
• SlogP: 3.5269
• Reactive groups: 0

Topological Properties

• Globularity: 0.164512
• Sterimol/B1: 2.80443
• Sterimol/B2: 2.82024
• Sterimol/B3: 4.83167
• Sterimol/B4: 6.03325
• Sterimol/L: 13.6582

Surface and Volume Properties

• Accessible surface: 484.7
• Positive charged surface: 374.34
• Negative charged surface: 110.359
• Volume: 301.875
• Hydrophobic surface: 349.75
• Hydrophilic surface: 134.95

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1