NCID-ZINC05104582

MMsINC code: MMs02440917

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: OC1CC2C(C=C1C(C)C)=CCC1C(CCCC12C)(C(O)=O)C
• InChI: InChI=1/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16+,17+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=98.4076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -4.22439
• SlogP: 4.177
• Reactive groups: 0

Topological Properties

• Globularity: 0.213344
• Sterimol/B1: 3.77999
• Sterimol/B2: 4.06472
• Sterimol/B3: 4.61683
• Sterimol/B4: 4.90931
• Sterimol/L: 13.7302

Surface and Volume Properties

• Accessible surface: 513.548
• Positive charged surface: 363.736
• Negative charged surface: 149.812
• Volume: 322.875
• Hydrophobic surface: 348.317
• Hydrophilic surface: 165.231

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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