PUBCHEM-ZINC05553986

MMsINC code: MMs03305421

• Type: Neutral
• Formula: C₂₄H₃₈O₆
• SMILES: OC=1C(\C=C/C(O)C2CC(CC2)CCCC)C(CCCCCCC(O)=O)C(=O)C=1O
• InChI: InChI=1/C24H38O6/c1-2-3-8-16-11-12-17(15-16)20(25)14-13-19-18(22(28)24(30)23(19)29)9-6-4-5-7-10-21(26)27/h13-14,16-20,25,29-30H,2-12,15H2,1H3,(H,26,27)/b14-13-/t16-,17+,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=71.7049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.562 g/mol
• logS: -5.28794
• SlogP: 5.0779
• Reactive groups: 1

Topological Properties

• Globularity: 0.0494306
• Sterimol/B1: 2.58728
• Sterimol/B2: 3.9473
• Sterimol/B3: 5.77658
• Sterimol/B4: 7.17324
• Sterimol/L: 24.1697

Surface and Volume Properties

• Accessible surface: 774.9
• Positive charged surface: 577.884
• Negative charged surface: 197.016
• Volume: 429.375
• Hydrophobic surface: 490.675
• Hydrophilic surface: 284.225

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0