NCID-ZINC01648794

MMsINC code: MMs02288850

• Type: Neutral
• Formula: C₂₂H₂₅N₄O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C22H25N4O8P/c1-13-11-26(22(29)24-20(13)27)19-8-7-15(34-19)12-33-35(30,31)25-18(21(28)32-2)9-14-10-23-17-6-4-3-5-16(14)17/h3-8,10-11,15,18-19,23H,9,12H2,1-2H3,(H,24,27,29)(H2,25,30,31)/t15-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=11.2437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.436 g/mol
• logS: -2.90243
• SlogP: 0.62507
• Reactive groups: 0

Topological Properties

• Globularity: 0.111333
• Sterimol/B1: 2.9206
• Sterimol/B2: 3.22997
• Sterimol/B3: 5.06479
• Sterimol/B4: 10.6745
• Sterimol/L: 16.0571

Surface and Volume Properties

• Accessible surface: 729.692
• Positive charged surface: 446.448
• Negative charged surface: 280.168
• Volume: 433.375
• Hydrophobic surface: 450.062
• Hydrophilic surface: 279.63

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0