SIAL-ZINC05273548

MMsINC code: MMs03927027

• Type: Neutral
• Formula: C₃₆H₃₈N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C36H38N4O5/c37-29(21-25-13-5-1-6-14-25)33(41)38-30(22-26-15-7-2-8-16-26)34(42)39-31(23-27-17-9-3-10-18-27)35(43)40-32(36(44)45)24-28-19-11-4-12-20-28/h1-20,29-32H,21-24,37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45)/t29-,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=190.401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.723 g/mol
• logS: -7.11293
• SlogP: 2.82338
• Reactive groups: 0

Topological Properties

• Globularity: 0.128893
• Sterimol/B1: 2.83559
• Sterimol/B2: 5.41293
• Sterimol/B3: 6.0075
• Sterimol/B4: 10.4934
• Sterimol/L: 20.7799

Surface and Volume Properties

• Accessible surface: 920.025
• Positive charged surface: 529.479
• Negative charged surface: 390.546
• Volume: 593.375
• Hydrophobic surface: 727.692
• Hydrophilic surface: 192.333

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0