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PUBCHEM-ZINC05112713

 MMsINC code: MMs03201134
Type: Neutral
Formula: C4H5O7P
SMILES:   P(O)(=O)(CC(=O)C(O)=O)C(O)=O
InChI:   InChI=1/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=34.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.051 g/mol  logS: 0.60937  SlogP: -1.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733403  Sterimol/B1: 2.89908  Sterimol/B2: 2.91838  Sterimol/B3: 3.54469
  Sterimol/B4: 4.0322  Sterimol/L: 12.1027 
 
 Surface and Volume Properties
  Accessible surface: 342.088  Positive charged surface: 163.242  Negative charged surface: 178.846  Volume: 135.5
  Hydrophobic surface: 30.7142  Hydrophilic surface: 311.3738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs03201135
PUBCHEM-ZINC05112713