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PUBCHEM-ZINC04401332

 MMsINC code: MMs03119165
Type: Neutral
Formula: C7H11O5P
SMILES:   P(O)(=O)(C(=O)C1CC1)CCC(O)=O
InChI:   InChI=1/C7H11O5P/c8-6(9)3-4-13(11,12)7(10)5-1-2-5/h5H,1-4H2,(H,8,9)(H,11,12)

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Potential Energy
Epot(MMFF94)=29.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.134 g/mol  logS: 0.41443  SlogP: -0.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681006  Sterimol/B1: 2.51636  Sterimol/B2: 3.39655  Sterimol/B3: 3.44588
  Sterimol/B4: 4.47977  Sterimol/L: 13.6152 
 
 Surface and Volume Properties
  Accessible surface: 397.129  Positive charged surface: 229.04  Negative charged surface: 168.089  Volume: 173.875
  Hydrophobic surface: 160.968  Hydrophilic surface: 236.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03119166
PUBCHEM-ZINC04401332