NCID-ZINC05460403

MMsINC code: MMs02463741

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=75.7075 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: 0.235809
• Sterimol/B1: 2.44046
• Sterimol/B2: 3.70907
• Sterimol/B3: 8.76568
• Sterimol/B4: 10.5185
• Sterimol/L: 18.9446

Surface and Volume Properties

• Accessible surface: 816.431
• Positive charged surface: 550.402
• Negative charged surface: 266.029
• Volume: 479.5
• Hydrophobic surface: 611.19
• Hydrophilic surface: 205.241

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