PUBCHEM-ZINC06031963

MMsINC code: MMs03504636

• Type: Neutral
• Formula: C₆H₁₃O₇P
• 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)/t4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-32.4114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 228.137 g/mol
• logS: 0.95924
• SlogP: -2.3195
• Reactive groups: 0

Topological Properties

• Globularity: 0.240848
• Sterimol/B1: 2.03418
• Sterimol/B2: 3.85982
• Sterimol/B3: 4.49188
• Sterimol/B4: 4.83514
• Sterimol/L: 11.4244

Surface and Volume Properties

• Accessible surface: 376.11
• Positive charged surface: 232.663
• Negative charged surface: 143.447
• Volume: 177.125
• Hydrophobic surface: 95.955
• Hydrophilic surface: 280.155

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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