PUBCHEM-ZINC02043126

MMsINC code: MMs02863906

• Type: Neutral
• Formula: C₉H₁₂FN₂O₈P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=-42.7336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.173 g/mol
• logS: -0.45278
• SlogP: -2.027
• Reactive groups: 0

Topological Properties

• Globularity: 0.120696
• Sterimol/B1: 2.48826
• Sterimol/B2: 4.29332
• Sterimol/B3: 4.75431
• Sterimol/B4: 5.45816
• Sterimol/L: 14.1528

Surface and Volume Properties

• Accessible surface: 493.238
• Positive charged surface: 272.814
• Negative charged surface: 220.424
• Volume: 237
• Hydrophobic surface: 180.307
• Hydrophilic surface: 312.931

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1