IBS-ZINC04081138

MMsINC code: MMs01878660

• 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)=121.136 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: 0.267691
• Sterimol/B1: 2.26944
• Sterimol/B2: 2.7176
• Sterimol/B3: 5.38147
• Sterimol/B4: 6.96213
• Sterimol/L: 12.3992

Surface and Volume Properties

• Accessible surface: 505.019
• Positive charged surface: 370.472
• Negative charged surface: 134.547
• Volume: 320.625
• Hydrophobic surface: 345.831
• Hydrophilic surface: 159.188

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