NCID-ZINC05940812

MMsINC code: MMs02512294

• Type: Neutral
• Formula: C₂₆H₂₆N₅O₉P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC(=O)c1ccccc1)(OCC(=O)c1ccccc1)=O
• InChI: InChI=1/C26H26N5O9P/c1-17-13-31(26(35)28-25(17)34)24-12-20(29-30-27)23(40-24)16-39-41(36,37-14-21(32)18-8-4-2-5-9-18)38-15-22(33)19-10-6-3-7-11-19/h2-11,13,20,23-24H,12,14-16H2,1H3,(H,28,34,35)/t20-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=84.5148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.494 g/mol
• logS: -5.33801
• SlogP: 3.0894
• Reactive groups: 1

Topological Properties

• Globularity: 0.215673
• Sterimol/B1: 2.47293
• Sterimol/B2: 4.88358
• Sterimol/B3: 9.92362
• Sterimol/B4: 10.2587
• Sterimol/L: 19.4369

Surface and Volume Properties

• Accessible surface: 909.434
• Positive charged surface: 466.988
• Negative charged surface: 442.446
• Volume: 498.875
• Hydrophobic surface: 582.548
• Hydrophilic surface: 326.886

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 11
• 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