NCID-ZINC05706805

MMsINC code: MMs02487582

• Type: Neutral
• Formula: C₃₅H₃₆N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C35H36N4O5/c36-32(40)29(21-25-13-5-1-6-14-25)37-33(41)30(22-26-15-7-2-8-16-26)38-34(42)31(23-27-17-9-3-10-18-27)39-35(43)44-24-28-19-11-4-12-20-28/h1-20,29-31H,21-24H2,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t29-,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=150.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.696 g/mol
• logS: -7.71964
• SlogP: 3.73071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762837
• Sterimol/B1: 2.43615
• Sterimol/B2: 4.94286
• Sterimol/B3: 7.63223
• Sterimol/B4: 8.15892
• Sterimol/L: 21.5839

Surface and Volume Properties

• Accessible surface: 930.845
• Positive charged surface: 545.776
• Negative charged surface: 385.069
• Volume: 578.5
• Hydrophobic surface: 757.278
• Hydrophilic surface: 173.567

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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