NCID-ZINC05460412

MMsINC code: MMs02463742

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₈
• SMILES: O(Cc1ccccc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)NC(C(OC)=O)CO)C(OCc1ccccc1)=O
• InChI: InChI=1/C26H28N4O8/c1-36-24(33)21(14-31)29-23(32)22(12-20-13-27-17-28-20)30(25(34)37-15-18-8-4-2-5-9-18)26(35)38-16-19-10-6-3-7-11-19/h2-11,13,17,21-22,31H,12,14-16H2,1H3,(H,27,28)(H,29,32)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=75.3896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.53 g/mol
• logS: -4.69858
• SlogP: 2.47927
• Reactive groups: 0

Topological Properties

• Globularity: 0.227866
• Sterimol/B1: 2.44457
• Sterimol/B2: 4.22228
• Sterimol/B3: 7.84063
• Sterimol/B4: 10.7311
• Sterimol/L: 18.9315

Surface and Volume Properties

• Accessible surface: 811.493
• Positive charged surface: 547.967
• Negative charged surface: 263.526
• Volume: 479.375
• Hydrophobic surface: 607.073
• Hydrophilic surface: 204.42

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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