NCID-ZINC05341440

MMsINC code: MMs02453744

• Type: Neutral
• Formula: C₂₆H₄₂O₄
• SMILES: O1CCCCC1OC1CC2=CCC3C4CCC(O)(CCO)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H42O4/c1-24-11-8-19(30-23-5-3-4-16-29-23)17-18(24)6-7-20-21(24)9-12-25(2)22(20)10-13-26(25,28)14-15-27/h6,19-23,27-28H,3-5,7-17H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=154.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.618 g/mol
• logS: -4.73866
• SlogP: 4.9745
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734488
• Sterimol/B1: 2.8136
• Sterimol/B2: 3.07032
• Sterimol/B3: 5.51241
• Sterimol/B4: 5.66473
• Sterimol/L: 20.231

Surface and Volume Properties

• Accessible surface: 672.56
• Positive charged surface: 528.676
• Negative charged surface: 143.884
• Volume: 429.25
• Hydrophobic surface: 545.978
• Hydrophilic surface: 126.582

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0