NCID-ZINC05731959

MMsINC code: MMs02491233

• Type: Neutral
• Formula: C₃₁H₅₀O₄
• SMILES: OC1CC2=C(CCC3C(C)(C)C(O)CCC23C)C2(CCC(C(CCC(C(C(O)=O)C)=C)C)C12C)C
• InChI: InChI=1/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20+,21-,24-,25-,26+,29+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=218.724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.737 g/mol
• logS: -6.86506
• SlogP: 6.7606
• Reactive groups: 0

Topological Properties

• Globularity: 0.068114
• Sterimol/B1: 2.87458
• Sterimol/B2: 4.13016
• Sterimol/B3: 4.15587
• Sterimol/B4: 6.44152
• Sterimol/L: 20.3329

Surface and Volume Properties

• Accessible surface: 739.007
• Positive charged surface: 519.038
• Negative charged surface: 219.968
• Volume: 508
• Hydrophobic surface: 459.361
• Hydrophilic surface: 279.646

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0