SPECS-ZINC04128711

MMsINC code: MMs03937644

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: O(C=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19-,20-,21-,22-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=156.08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -8.7424
• SlogP: 5.6878
• Reactive groups: 0

Topological Properties

• Globularity: 0.171971
• Sterimol/B1: 2.63984
• Sterimol/B2: 4.02191
• Sterimol/B3: 6.12641
• Sterimol/B4: 6.82039
• Sterimol/L: 16.5484

Surface and Volume Properties

• Accessible surface: 634.433
• Positive charged surface: 443.357
• Negative charged surface: 191.076
• Volume: 410
• Hydrophobic surface: 425.889
• Hydrophilic surface: 208.544

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1