IBS-ZINC01791770

MMsINC code: MMs01775154

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=154.651 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: 0.0537031
• Sterimol/B1: 3.17865
• Sterimol/B2: 3.96897
• Sterimol/B3: 4.33613
• Sterimol/B4: 9.50641
• Sterimol/L: 19.4528

Surface and Volume Properties

• Accessible surface: 776.275
• Positive charged surface: 466.44
• Negative charged surface: 309.835
• Volume: 452.25
• Hydrophobic surface: 522.99
• Hydrophilic surface: 253.285

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