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PUBCHEM-ZINC01529713

 MMsINC code: MMs02813013
Type: Neutral
Formula: C4H9O7P
SMILES:   P(OCC(O)C(=O)CO)(O)(O)=O
InChI:   InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-40.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 0.89815  SlogP: -3.0522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862389  Sterimol/B1: 3.0188  Sterimol/B2: 3.31444  Sterimol/B3: 3.8763
  Sterimol/B4: 3.88834  Sterimol/L: 12.1442 
 
 Surface and Volume Properties
  Accessible surface: 370.083  Positive charged surface: 213.19  Negative charged surface: 156.894  Volume: 146.875
  Hydrophobic surface: 82.801  Hydrophilic surface: 287.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02813014
PUBCHEM-ZINC01529713