NCID-ZINC05028499

MMsINC code: MMs02429667

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₉
• SMILES: O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)C1N(CCC1)C(OCc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C26H28N4O9/c31-19-13-22(24(33)27-14-23(32)39-20-10-8-18(9-11-20)30(36)37)29(15-19)25(34)21-7-4-12-28(21)26(35)38-16-17-5-2-1-3-6-17/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)=157.135 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: 0.077048
• Sterimol/B1: 2.36257
• Sterimol/B2: 3.70635
• Sterimol/B3: 5.33708
• Sterimol/B4: 13.3903
• Sterimol/L: 22.6586

Surface and Volume Properties

• Accessible surface: 871.519
• Positive charged surface: 530.755
• Negative charged surface: 340.764
• Volume: 481.25
• Hydrophobic surface: 627.338
• Hydrophilic surface: 244.181

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