NCID-ZINC05607740

MMsINC code: MMs02480126

• Type: Neutral
• Formula: C₂₉H₃₂N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C29H32N4O6/c30-18-26(35)31-23(15-19-7-3-1-4-8-19)27(36)32-24(16-20-9-5-2-6-10-20)28(37)33-25(29(38)39)17-21-11-13-22(34)14-12-21/h1-14,23-25,34H,15-18,30H2,(H,31,35)(H,32,36)(H,33,37)(H,38,39)/t23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=169.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.597 g/mol
• logS: -4.92161
• SlogP: 0.91771
• Reactive groups: 0

Topological Properties

• Globularity: 0.219747
• Sterimol/B1: 2.56556
• Sterimol/B2: 5.43899
• Sterimol/B3: 6.87378
• Sterimol/B4: 10.8765
• Sterimol/L: 16.7608

Surface and Volume Properties

• Accessible surface: 826.526
• Positive charged surface: 505.774
• Negative charged surface: 320.752
• Volume: 504.75
• Hydrophobic surface: 569.418
• Hydrophilic surface: 257.108

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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