PUBCHEM-ZINC04544686

MMsINC code: MMs03131728

• Type: Ionized
• Formula: C₆H₉FO₈P-3
• SMILES: P(OCC(O)C(O)C([O-])C(F)C=O)(=O)([O-])[O-]
• InChI: InChI=1/C6H11FO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9,11H,2H2,(H2,12,13,14)/q-1/p-2/t3-,4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=46.8448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.102 g/mol
• logS: 0.86124
• SlogP: -3.7607
• Reactive groups: 1

Topological Properties

• Globularity: 0.0740219
• Sterimol/B1: 2.54599
• Sterimol/B2: 3.00704
• Sterimol/B3: 3.92127
• Sterimol/B4: 4.14237
• Sterimol/L: 14.467

Surface and Volume Properties

• Accessible surface: 406.904
• Positive charged surface: 167.316
• Negative charged surface: 239.589
• Volume: 181.125
• Hydrophobic surface: 104.172
• Hydrophilic surface: 302.732

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• 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