PUBCHEM-ZINC06031964

MMsINC code: MMs03504638

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-32.2555 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: 0.178756
• Sterimol/B1: 2.11309
• Sterimol/B2: 2.57497
• Sterimol/B3: 3.80399
• Sterimol/B4: 6.64611
• Sterimol/L: 11.5683

Surface and Volume Properties

• Accessible surface: 379.019
• Positive charged surface: 236.579
• Negative charged surface: 142.44
• Volume: 177.75
• Hydrophobic surface: 102.274
• Hydrophilic surface: 276.745

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