PUBCHEM-ZINC06090976

MMsINC code: MMs03536935

• Type: Neutral
• Formula: C₉H₁₁F₂N₂O₈P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)C(F)C1O)(O)(O)=O
• InChI: InChI=1/C9H11F2N2O8P/c10-3-1-13(9(16)12-7(3)15)8-5(11)6(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14H,2H2,(H,12,15,16)(H2,17,18,19)/t4-,5+,6-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-30.9241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.163 g/mol
• logS: -0.5747
• SlogP: -1.6591
• Reactive groups: 0

Topological Properties

• Globularity: 0.116209
• Sterimol/B1: 2.51127
• Sterimol/B2: 3.82856
• Sterimol/B3: 4.83401
• Sterimol/B4: 5.68017
• Sterimol/L: 14.308

Surface and Volume Properties

• Accessible surface: 495.088
• Positive charged surface: 260.556
• Negative charged surface: 234.532
• Volume: 237.625
• Hydrophobic surface: 160.52
• Hydrophilic surface: 334.568

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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