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PUBCHEM-ZINC05830339

 MMsINC code: MMs03405183
Type: Ionized
Formula: C4H8NO8P-2
SMILES:   P(OCC(O)C(O)C(=O)NO)(=O)([O-])[O-]
InChI:   InChI=1/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/p-2/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.65706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.081 g/mol  logS: 1.00451  SlogP: -5.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074172  Sterimol/B1: 2.8097  Sterimol/B2: 2.92014  Sterimol/B3: 3.19617
  Sterimol/B4: 4.90156  Sterimol/L: 11.4681 
 
 Surface and Volume Properties
  Accessible surface: 357.931  Positive charged surface: 150.947  Negative charged surface: 206.984  Volume: 156.125
  Hydrophobic surface: 69.6418  Hydrophilic surface: 288.2892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  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: 0
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Parent related molecule:


MMs03405182
PUBCHEM-ZINC05830339