NCID-ZINC05887871

MMsINC code: MMs02510142

• Type: Neutral
• Formula: C₂₉H₄₂O₃
• SMILES: OC1CC\C(=C/CCC2(C(c3ccc(C1)cc3C(O)=O)CCC2C(\C=C/C(C)C)C)C)\C
• InChI: InChI=1/C29H42O3/c1-19(2)8-10-21(4)26-14-15-27-24-13-11-22(18-25(24)28(31)32)17-23(30)12-9-20(3)7-6-16-29(26,27)5/h7-8,10-11,13,18-19,21,23,26-27,30H,6,9,12,14-17H2,1-5H3,(H,31,32)/b10-8-,20-7+/t21-,23+,26+,27+,29+/m0/s1

Potential Energy
Epot(MMFF94)=218.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.652 g/mol
• logS: -8.85777
• SlogP: 7.15667
• Reactive groups: 0

Topological Properties

• Globularity: 0.187163
• Sterimol/B1: 2.19597
• Sterimol/B2: 3.24842
• Sterimol/B3: 6.53726
• Sterimol/B4: 7.49832
• Sterimol/L: 17.3406

Surface and Volume Properties

• Accessible surface: 657.158
• Positive charged surface: 452.651
• Negative charged surface: 204.507
• Volume: 462.125
• Hydrophobic surface: 478.828
• Hydrophilic surface: 178.33

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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