NCID-ZINC06005144

MMsINC code: MMs02515747

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=167.613 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: 0.0775691
• Sterimol/B1: 2.43145
• Sterimol/B2: 4.56747
• Sterimol/B3: 7.65786
• Sterimol/B4: 7.96021
• Sterimol/L: 25.0816

Surface and Volume Properties

• Accessible surface: 985.544
• Positive charged surface: 589.609
• Negative charged surface: 386.794
• Volume: 630.25
• Hydrophobic surface: 859.323
• Hydrophilic surface: 126.221

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