NCID-ZINC06005154

MMsINC code: MMs02515752

• Type: Neutral
• Formula: C₃₉H₄₂N₂O₆
• SMILES: O(C(C)(C)C)C(C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)NC(Cc1ccccc1)C(OCc1ccccc1)=O)C
• InChI: InChI=1/C39H42N2O6/c1-26(47-39(2,3)4)35(41-38(44)46-25-33-31-21-13-11-19-29(31)30-20-12-14-22-32(30)33)36(42)40-34(23-27-15-7-5-8-16-27)37(43)45-24-28-17-9-6-10-18-28/h5-22,26,33-35H,23-25H2,1-4H3,(H,40,42)(H,41,44)/t26-,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=165.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 634.773 g/mol
• logS: -9.72213
• SlogP: 6.83457
• Reactive groups: 0

Topological Properties

• Globularity: 0.188319
• Sterimol/B1: 2.15969
• Sterimol/B2: 6.28622
• Sterimol/B3: 7.83339
• Sterimol/B4: 10.4424
• Sterimol/L: 23.8628

Surface and Volume Properties

• Accessible surface: 993.589
• Positive charged surface: 591.105
• Negative charged surface: 391.668
• Volume: 631.75
• Hydrophobic surface: 877.336
• Hydrophilic surface: 116.253

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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