NCID-ZINC05339081

MMsINC code: MMs02452248

• Type: Neutral
• Formula: C₂₅H₃₈O₅
• SMILES: O(C=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C25H38O5/c1-15(4-9-23(28)29)19-7-8-20-18-6-5-16-12-17(30-14-26)10-11-24(16,2)21(18)13-22(27)25(19,20)3/h14-21H,4-13H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19-,20-,21+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=196.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.574 g/mol
• logS: -6.03813
• SlogP: 4.8668
• Reactive groups: 0

Topological Properties

• Globularity: 0.158324
• Sterimol/B1: 4.1786
• Sterimol/B2: 4.8553
• Sterimol/B3: 5.21489
• Sterimol/B4: 6.42251
• Sterimol/L: 16.7395

Surface and Volume Properties

• Accessible surface: 636.079
• Positive charged surface: 430.556
• Negative charged surface: 205.524
• Volume: 412.625
• Hydrophobic surface: 388.076
• Hydrophilic surface: 248.003

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1