PUBCHEM-ZINC06031964

MMsINC code: MMs03504639

• Type: Ionized
• Formula: C₆H₁₂O₇P-
• SMILES: P(O)(O)(=O)C(C(O)(CCO)C)C(=O)[O-]
• InChI: InChI=1/C6H13O7P/c1-6(10,2-3-7)4(5(8)9)14(11,12)13/h4,7,10H,2-3H2,1H3,(H,8,9)(H2,11,12,13)/p-1/t4-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-83.2936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.129 g/mol
• logS: 0.69879
• SlogP: -3.6542
• Reactive groups: 0

Topological Properties

• Globularity: 0.171094
• Sterimol/B1: 2.09904
• Sterimol/B2: 2.55434
• Sterimol/B3: 3.81977
• Sterimol/B4: 6.21268
• Sterimol/L: 11.168

Surface and Volume Properties

• Accessible surface: 362.152
• Positive charged surface: 197.184
• Negative charged surface: 164.968
• Volume: 172.5
• Hydrophobic surface: 107.609
• Hydrophilic surface: 254.543

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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