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PUBCHEM-ZINC03870149

 MMsINC code: MMs03079292
Type: Neutral
Formula: C4H10NO7P
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)/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=-29.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.098 g/mol  logS: 1.33976  SlogP: -3.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816521  Sterimol/B1: 2.90571  Sterimol/B2: 3.21949  Sterimol/B3: 3.57611
  Sterimol/B4: 3.76082  Sterimol/L: 12.3208 
 
 Surface and Volume Properties
  Accessible surface: 380.608  Positive charged surface: 217.024  Negative charged surface: 163.584  Volume: 157.5
  Hydrophobic surface: 48.2389  Hydrophilic surface: 332.3691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03079293
PUBCHEM-ZINC03870149