NCID-ZINC05103696

MMsINC code: MMs02440048

• Type: Neutral
• Formula: C₂₅H₄₀O₆
• SMILES: O(C(=O)C)C1CC2CCC3C(CCC(CC(C(O)=O)C)(C)C3CCC(O)=O)C2(CC1)C
• InChI: InChI=1/C25H40O6/c1-15(23(29)30)14-24(3)11-10-21-19(20(24)7-8-22(27)28)6-5-17-13-18(31-16(2)26)9-12-25(17,21)4/h15,17-21H,5-14H2,1-4H3,(H,27,28)(H,29,30)/t15-,17+,18+,19-,20+,21-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=163.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.589 g/mol
• logS: -6.53528
• SlogP: 5.1426
• Reactive groups: 0

Topological Properties

• Globularity: 0.135528
• Sterimol/B1: 2.19131
• Sterimol/B2: 3.43743
• Sterimol/B3: 5.5478
• Sterimol/B4: 9.43224
• Sterimol/L: 17.7155

Surface and Volume Properties

• Accessible surface: 672.531
• Positive charged surface: 447.416
• Negative charged surface: 225.115
• Volume: 425
• Hydrophobic surface: 419.755
• Hydrophilic surface: 252.776

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 1