PUBCHEM-ZINC05566262

MMsINC code: MMs03308571

• Type: Neutral
• Formula: C₂₅H₃₈O₅
• SMILES: O(C(=O)\C(=C/C)\C)C1C2CC(OC(=O)\C(=C/C)\C)CC(C)C2(CC(C(C)=C)C1O)C
• InChI: InChI=1/C25H38O5/c1-9-15(5)23(27)29-18-11-17(7)25(8)13-19(14(3)4)21(26)22(20(25)12-18)30-24(28)16(6)10-2/h9-10,17-22,26H,3,11-13H2,1-2,4-8H3/b15-9-,16-10+/t17-,18+,19+,20-,21-,22+,25-/m0/s1

Potential Energy
Epot(MMFF94)=156.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.574 g/mol
• logS: -5.07592
• SlogP: 4.7517
• Reactive groups: 0

Topological Properties

• Globularity: 0.216984
• Sterimol/B1: 4.04313
• Sterimol/B2: 4.10797
• Sterimol/B3: 5.57041
• Sterimol/B4: 8.79056
• Sterimol/L: 17.0326

Surface and Volume Properties

• Accessible surface: 736.243
• Positive charged surface: 484.595
• Negative charged surface: 251.648
• Volume: 434.625
• Hydrophobic surface: 569.436
• Hydrophilic surface: 166.807

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1