NCID-ZINC05822735

MMsINC code: MMs02502635

• Type: Neutral
• Formula: C₂₃H₂₈N₇O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCCC#N)(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C23H28N7O8P/c1-15-13-30(23(33)26-21(15)31)20-12-17(27-29-25)19(38-20)14-37-39(34,36-10-6-9-24)28-18(22(32)35-2)11-16-7-4-3-5-8-16/h3-5,7-8,13,17-20H,6,10-12,14H2,1-2H3,(H,28,34)(H,26,31,33)/t17-,18-,19-,20+,39+/m0/s1

Potential Energy
Epot(MMFF94)=38.5258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.492 g/mol
• logS: -3.07907
• SlogP: 1.59455
• Reactive groups: 1

Topological Properties

• Globularity: 0.191113
• Sterimol/B1: 2.48127
• Sterimol/B2: 5.38808
• Sterimol/B3: 6.22327
• Sterimol/B4: 10.5646
• Sterimol/L: 17.6266

Surface and Volume Properties

• Accessible surface: 779.038
• Positive charged surface: 461.359
• Negative charged surface: 317.679
• Volume: 485.375
• Hydrophobic surface: 448.304
• Hydrophilic surface: 330.734

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 10
• 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