PUBCHEM-ZINC05975496

MMsINC code: MMs03470995

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=31.4921 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: 0.093241
• Sterimol/B1: 3.08096
• Sterimol/B2: 3.38801
• Sterimol/B3: 3.5971
• Sterimol/B4: 3.67156
• Sterimol/L: 13.047

Surface and Volume Properties

• Accessible surface: 387.781
• Positive charged surface: 148.229
• Negative charged surface: 239.552
• Volume: 166
• Hydrophobic surface: 75.3518
• Hydrophilic surface: 312.4292

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