PUBCHEM-ZINC05850561

MMsINC code: MMs03416498

• Type: Ionized
• Formula: C₅H₉O₈P-2
• SMILES: P(OCC1OCC(O)C1(O)O)(=O)([O-])[O-]
• InChI: InChI=1/C5H11O8P/c6-3-1-12-4(5(3,7)8)2-13-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/p-2/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=32.3111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 228.093 g/mol
• logS: 0.94156
• SlogP: -4.7979
• Reactive groups: 0

Topological Properties

• Globularity: 0.15957
• Sterimol/B1: 2.36786
• Sterimol/B2: 2.98539
• Sterimol/B3: 3.37214
• Sterimol/B4: 5.29118
• Sterimol/L: 11.465

Surface and Volume Properties

• Accessible surface: 370.402
• Positive charged surface: 182.608
• Negative charged surface: 187.794
• Volume: 160.125
• Hydrophobic surface: 100.181
• Hydrophilic surface: 270.221

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1