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PUBCHEM-ZINC03870149

 MMsINC code: MMs03079293
Type: Ionized
Formula: C4H7NO7P-3
SMILES:   P(OCC(O)C(N)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.074 g/mol  logS: 0.93627  SlogP: -5.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079706  Sterimol/B1: 2.93585  Sterimol/B2: 3.06188  Sterimol/B3: 3.60005
  Sterimol/B4: 3.71265  Sterimol/L: 12.1234 
 
 Surface and Volume Properties
  Accessible surface: 350.875  Positive charged surface: 134.656  Negative charged surface: 216.219  Volume: 147.5
  Hydrophobic surface: 54.4304  Hydrophilic surface: 296.4446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 5  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: 1
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MMs03079292
PUBCHEM-ZINC03870149