SIAL-ZINC04532030

MMsINC code: MMs03918119

• Type: Neutral
• Formula: C₂₄H₄₀O₃
• SMILES: OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20-,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=226.683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.581 g/mol
• logS: -8.23541
• SlogP: 5.5071
• Reactive groups: 0

Topological Properties

• Globularity: 0.136707
• Sterimol/B1: 2.10612
• Sterimol/B2: 5.11026
• Sterimol/B3: 5.66417
• Sterimol/B4: 5.85072
• Sterimol/L: 15.9612

Surface and Volume Properties

• Accessible surface: 597.629
• Positive charged surface: 434.362
• Negative charged surface: 163.268
• Volume: 386
• Hydrophobic surface: 405.658
• Hydrophilic surface: 191.971

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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