IBS-ZINC01467586

MMsINC code: MMs01769816

• Type: Neutral
• Formula: C₃₁H₂₆N₂O₅
• SMILES: O(c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1)c1ccccc1
• InChI: InChI=1/C31H26N2O5/c1-2-37-24-15-13-22(14-16-24)29(34)27-28(33(31(36)30(27)35)20-21-8-7-17-32-19-21)23-9-6-12-26(18-23)38-25-10-4-3-5-11-25/h3-19,28,35H,2,20H2,1H3/t28-/m1/s1

Potential Energy
Epot(MMFF94)=132.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.558 g/mol
• logS: -6.53266
• SlogP: 6.413
• Reactive groups: 1

Topological Properties

• Globularity: 0.240407
• Sterimol/B1: 2.30896
• Sterimol/B2: 3.76689
• Sterimol/B3: 7.51767
• Sterimol/B4: 11.9245
• Sterimol/L: 17.7866

Surface and Volume Properties

• Accessible surface: 818.5
• Positive charged surface: 499.864
• Negative charged surface: 318.636
• Volume: 484.75
• Hydrophobic surface: 665.61
• Hydrophilic surface: 152.89

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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