NCID-ZINC05028563

MMsINC code: MMs02429680

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₉
• SMILES: O(C(=O)CNC(=O)C1N(CCC1)C(=O)C1N(CC(O)C1)C(OCc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C26H28N4O9/c31-19-13-22(29(15-19)26(35)38-16-17-5-2-1-3-6-17)25(34)28-12-4-7-21(28)24(33)27-14-23(32)39-20-10-8-18(9-11-20)30(36)37/h1-3,5-6,8-11,19,21-22,31H,4,7,12-16H2,(H,27,33)/t19-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=155.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.529 g/mol
• logS: -5.37217
• SlogP: 1.6458
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656679
• Sterimol/B1: 2.32545
• Sterimol/B2: 4.4684
• Sterimol/B3: 4.58816
• Sterimol/B4: 13.3373
• Sterimol/L: 21.9869

Surface and Volume Properties

• Accessible surface: 868.232
• Positive charged surface: 525.993
• Negative charged surface: 342.239
• Volume: 480
• Hydrophobic surface: 620.513
• Hydrophilic surface: 247.719

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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