NCID-ZINC05105624

MMsINC code: MMs02441902

• Type: Neutral
• Formula: C₄₀H₄₂N₂O₅
• SMILES: O(CCOc1ccc(cc1)C(=O)Nc1ccc(NC(=O)c2ccc3c(cccc3)c2O)cc1)c1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1/C40H42N2O5/c1-39(2,3)26-40(4,5)29-13-21-33(22-14-29)47-25-24-46-32-19-10-28(11-20-32)37(44)41-30-15-17-31(18-16-30)42-38(45)35-23-12-27-8-6-7-9-34(27)36(35)43/h6-23,43H,24-26H2,1-5H3,(H,41,44)(H,42,45)

Potential Energy
Epot(MMFF94)=324.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.785 g/mol
• logS: -12.8163
• SlogP: 9.2216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0127394
• Sterimol/B1: 2.6161
• Sterimol/B2: 3.6157
• Sterimol/B3: 5.33869
• Sterimol/B4: 5.5091
• Sterimol/L: 35.0314

Surface and Volume Properties

• Accessible surface: 1042.45
• Positive charged surface: 629.249
• Negative charged surface: 402.386
• Volume: 622.125
• Hydrophobic surface: 854.397
• Hydrophilic surface: 188.053

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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