PUBCHEM-ZINC05132018

MMsINC code: MMs03206964

• Type: Neutral
• Formula: C₆H₁₂FO₉P
• SMILES: P(OCC(O)C(O)C(O)C(F)C(O)=O)(O)(O)=O
• InChI: InChI=1/C6H12FO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=-11.6366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.125 g/mol
• logS: 1.11251
• SlogP: -3.0492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651273
• Sterimol/B1: 2.63516
• Sterimol/B2: 3.41828
• Sterimol/B3: 3.53286
• Sterimol/B4: 3.70108
• Sterimol/L: 15.3124

Surface and Volume Properties

• Accessible surface: 442.842
• Positive charged surface: 243.502
• Negative charged surface: 199.339
• Volume: 197.375
• Hydrophobic surface: 74.1801
• Hydrophilic surface: 368.6619

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0