PUBCHEM-ZINC05229012

MMsINC code: MMs03225967

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O(C(=O)C)C1CC(OC(=O)C)CC2=CCC3C4CCC(C(=O)C)C4(CCC3C12C)C
• InChI: InChI=1/C25H36O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)13-23(30-16(3)28)25(17,5)22(19)10-11-24(20,21)4/h6,18-23H,7-13H2,1-5H3/t18-,19-,20-,21+,22-,23-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=149.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -5.05974
• SlogP: 4.6277
• Reactive groups: 0

Topological Properties

• Globularity: 0.112578
• Sterimol/B1: 3.05408
• Sterimol/B2: 3.74895
• Sterimol/B3: 5.02876
• Sterimol/B4: 7.54001
• Sterimol/L: 16.9602

Surface and Volume Properties

• Accessible surface: 637.158
• Positive charged surface: 423.819
• Negative charged surface: 213.339
• Volume: 412.25
• Hydrophobic surface: 511.059
• Hydrophilic surface: 126.099

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1