PUBCHEM-ZINC06924823

MMsINC code: MMs03904227

• Type: Neutral
• Formula: C₃₆H₃₁N₃O₅
• SMILES: O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C36H31N3O5/c1-44-30-21-15-27(16-22-30)34(41)38-32-10-6-5-9-31(32)35(42)39-33(23-24-11-19-29(40)20-12-24)36(43)37-28-17-13-26(14-18-28)25-7-3-2-4-8-25/h2-22,33,40H,23H2,1H3,(H,37,43)(H,38,41)(H,39,42)/t33-/m0/s1

Potential Energy
Epot(MMFF94)=206.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.66 g/mol
• logS: -9.44161
• SlogP: 6.29987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518509
• Sterimol/B1: 2.33611
• Sterimol/B2: 2.47478
• Sterimol/B3: 6.55398
• Sterimol/B4: 11.9524
• Sterimol/L: 24.4938

Surface and Volume Properties

• Accessible surface: 889.884
• Positive charged surface: 524.16
• Negative charged surface: 355.31
• Volume: 559.875
• Hydrophobic surface: 770.256
• Hydrophilic surface: 119.628

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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