PUBCHEM-ZINC06500059

MMsINC code: MMs03769509

• Type: Neutral
• Formula: C₂₀H₃₂O₃
• SMILES: OC1CC2CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15+,16+,17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=117.961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.473 g/mol
• logS: -5.86108
• SlogP: 4.0908
• Reactive groups: 0

Topological Properties

• Globularity: 0.182853
• Sterimol/B1: 2.11118
• Sterimol/B2: 3.55541
• Sterimol/B3: 4.98772
• Sterimol/B4: 6.06812
• Sterimol/L: 14.0822

Surface and Volume Properties

• Accessible surface: 511.413
• Positive charged surface: 376.532
• Negative charged surface: 134.881
• Volume: 321.375
• Hydrophobic surface: 364.618
• Hydrophilic surface: 146.795

Pharmacophoric Properties

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