PUBCHEM-ZINC06031963

MMsINC code: MMs03504637

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-65.3279 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: 0.252098
• Sterimol/B1: 2.26716
• Sterimol/B2: 2.41883
• Sterimol/B3: 4.52059
• Sterimol/B4: 5.91385
• Sterimol/L: 11.1451

Surface and Volume Properties

• Accessible surface: 365.465
• Positive charged surface: 191.424
• Negative charged surface: 174.042
• Volume: 176.125
• Hydrophobic surface: 101.172
• Hydrophilic surface: 264.293

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