PUBCHEM-ZINC04352844

MMsINC code: MMs03116014

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₈
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1
• InChI: InChI=1/C26H24N4O8/c31-13-18-20(32)21(33)25(38-18)29-11-10-19(28-26(29)37)27-22(34)17(12-14-6-2-1-3-7-14)30-23(35)15-8-4-5-9-16(15)24(30)36/h1-11,17-18,20-21,25,31-33H,12-13H2,(H,27,28,34,37)/t17-,18+,20-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=133.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.498 g/mol
• logS: -4.52729
• SlogP: -0.20313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385112
• Sterimol/B1: 2.97798
• Sterimol/B2: 3.89645
• Sterimol/B3: 3.93687
• Sterimol/B4: 9.7527
• Sterimol/L: 19.9302

Surface and Volume Properties

• Accessible surface: 781.463
• Positive charged surface: 466.231
• Negative charged surface: 315.232
• Volume: 453.5
• Hydrophobic surface: 519.15
• Hydrophilic surface: 262.313

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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