PUBCHEM-ZINC06357020

MMsINC code: MMs03683349

• Type: Neutral
• Formula: C₂₅H₃₈O₅
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18+,19+,20+,21+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=124.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.574 g/mol
• logS: -6.57434
• SlogP: 5.0109
• Reactive groups: 1

Topological Properties

• Globularity: 0.10209
• Sterimol/B1: 2.2539
• Sterimol/B2: 3.98402
• Sterimol/B3: 4.51387
• Sterimol/B4: 8.89308
• Sterimol/L: 19.0394

Surface and Volume Properties

• Accessible surface: 668.843
• Positive charged surface: 461.591
• Negative charged surface: 207.252
• Volume: 413.125
• Hydrophobic surface: 481.966
• Hydrophilic surface: 186.877

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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