PUBCHEM-ZINC05167140

MMsINC code: MMs03219403

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=120.225 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: 0.0720842
• Sterimol/B1: 3.76379
• Sterimol/B2: 3.88862
• Sterimol/B3: 4.96628
• Sterimol/B4: 5.56103
• Sterimol/L: 19.6779

Surface and Volume Properties

• Accessible surface: 657.003
• Positive charged surface: 467.683
• Negative charged surface: 189.321
• Volume: 413.25
• Hydrophobic surface: 480.914
• Hydrophilic surface: 176.089

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