PUBCHEM-ZINC05553983

MMsINC code: MMs03305417

• Type: Neutral
• Formula: C₂₄H₃₈O₆
• SMILES: OC1C(\C=C\C(O)C2CC(CC2)CCCC)C(CCCCCCC(O)=O)=C(O)C1=O
• 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/h13-14,16-17,19-20,23,25,28-29H,2-12,15H2,1H3,(H,26,27)/b14-13+/t16-,17+,19-,20-,23-/m1/s1

Potential Energy
Epot(MMFF94)=57.9957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.562 g/mol
• logS: -5.34458
• SlogP: 4.3071
• Reactive groups: 1

Topological Properties

• Globularity: 0.050554
• Sterimol/B1: 3.10273
• Sterimol/B2: 4.11736
• Sterimol/B3: 7.52434
• Sterimol/B4: 9.09185
• Sterimol/L: 18.4613

Surface and Volume Properties

• Accessible surface: 782.989
• Positive charged surface: 590.686
• Negative charged surface: 192.303
• Volume: 430.25
• Hydrophobic surface: 504.102
• Hydrophilic surface: 278.887

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1