PUBCHEM-ZINC03871119

MMsINC code: MMs03080215

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-38.704 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: 0.0864571
• Sterimol/B1: 3.3713
• Sterimol/B2: 3.45709
• Sterimol/B3: 3.66547
• Sterimol/B4: 6.49561
• Sterimol/L: 13.2475

Surface and Volume Properties

• Accessible surface: 492.808
• Positive charged surface: 270.118
• Negative charged surface: 222.69
• Volume: 233.5
• Hydrophobic surface: 167.206
• Hydrophilic surface: 325.602

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