IBS-ZINC02119610

MMsINC code: MMs01789853

• 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)=120.175 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: 0.214923
• Sterimol/B1: 2.49654
• Sterimol/B2: 2.95081
• Sterimol/B3: 5.43381
• Sterimol/B4: 5.58974
• Sterimol/L: 13.5606

Surface and Volume Properties

• Accessible surface: 508.867
• Positive charged surface: 382.036
• Negative charged surface: 126.831
• Volume: 318.625
• Hydrophobic surface: 362.458
• Hydrophilic surface: 146.409

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