NCID-ZINC05759728

MMsINC code: MMs02495633

• Type: Neutral
• Formula: C₃₂H₄₄O₇
• SMILES: O1C=C(C=CC1=O)C1CC2OC23C2C(CCC13C)C1(C(CC(OC(=O)CCCCCCC(O)=O)CC1)CC2)C
• InChI: InChI=1/C32H44O7/c1-30-15-13-22(38-29(36)8-6-4-3-5-7-27(33)34)17-21(30)10-11-24-23(30)14-16-31(2)25(18-26-32(24,31)39-26)20-9-12-28(35)37-19-20/h9,12,19,21-26H,3-8,10-11,13-18H2,1-2H3,(H,33,34)/t21-,22+,23-,24-,25+,26-,30+,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=156.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.697 g/mol
• logS: -7.15404
• SlogP: 6.1105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0668027
• Sterimol/B1: 2.13491
• Sterimol/B2: 2.85456
• Sterimol/B3: 7.00592
• Sterimol/B4: 10.5304
• Sterimol/L: 22.2817

Surface and Volume Properties

• Accessible surface: 827.631
• Positive charged surface: 545.675
• Negative charged surface: 281.955
• Volume: 522.75
• Hydrophobic surface: 583.984
• Hydrophilic surface: 243.647

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0