NCID-ZINC05103693

MMsINC code: MMs02440042

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=167.887 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: 0.125943
• Sterimol/B1: 4.00725
• Sterimol/B2: 4.07527
• Sterimol/B3: 4.45471
• Sterimol/B4: 8.13099
• Sterimol/L: 17.8914

Surface and Volume Properties

• Accessible surface: 677.841
• Positive charged surface: 450.389
• Negative charged surface: 227.452
• Volume: 426.5
• Hydrophobic surface: 424.384
• Hydrophilic surface: 253.457

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