PUBCHEM-ZINC05850880

MMsINC code: MMs03416672

• Type: Neutral
• Formula: C₉H₁₄FN₂O₈P
• SMILES: P(OCC1OC(N2CC(F)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C9H14FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h4-7,13H,1-3H2,(H,11,14,15)(H2,16,17,18)/t4-,5+,6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=-51.539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.189 g/mol
• logS: -0.11466
• SlogP: -2.1888
• Reactive groups: 0

Topological Properties

• Globularity: 0.118342
• Sterimol/B1: 2.77858
• Sterimol/B2: 3.6523
• Sterimol/B3: 3.97083
• Sterimol/B4: 6.41727
• Sterimol/L: 13.7835

Surface and Volume Properties

• Accessible surface: 501.383
• Positive charged surface: 296.756
• Negative charged surface: 204.628
• Volume: 241.75
• Hydrophobic surface: 156.908
• Hydrophilic surface: 344.475

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