PUBCHEM-ZINC03581449

MMsINC code: MMs03017052

• Type: Ionized
• Formula: C₅H₈O₉P-3
• SMILES: P(OCC(O)C(O)C(O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=35.6905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 243.084 g/mol
• logS: 1.03271
• SlogP: -6.4059
• Reactive groups: 0

Topological Properties

• Globularity: 0.0977668
• Sterimol/B1: 2.98979
• Sterimol/B2: 3.11121
• Sterimol/B3: 3.44774
• Sterimol/B4: 3.64939
• Sterimol/L: 13.0748

Surface and Volume Properties

• Accessible surface: 390.869
• Positive charged surface: 150.91
• Negative charged surface: 239.959
• Volume: 167
• Hydrophobic surface: 66.6412
• Hydrophilic surface: 324.2278

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 5
• 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: 0