PUBCHEM-ZINC04099157

MMsINC code: MMs03091434

• Type: Ionized
• Formula: C₃H₃O₉PS-4
• SMILES: S(=O)(=O)([O-])CC(OP(=O)([O-])[O-])C(=O)[O-]
• InChI: InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1

Potential Energy
Epot(MMFF94)=64.9749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.088 g/mol
• logS: 0.33302
• SlogP: -5.5748
• Reactive groups: 0

Topological Properties

• Globularity: 0.201984
• Sterimol/B1: 2.56365
• Sterimol/B2: 3.23148
• Sterimol/B3: 4.03665
• Sterimol/B4: 4.99458
• Sterimol/L: 10.4418

Surface and Volume Properties

• Accessible surface: 351.232
• Positive charged surface: 56.1439
• Negative charged surface: 295.088
• Volume: 145.625
• Hydrophobic surface: 32.1357
• Hydrophilic surface: 319.0963

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 8
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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