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PUBCHEM-ZINC04097378

 MMsINC code: MMs03090388
Type: Ionized
Formula: C4H5NO7P-3
SMILES:   P(OCC(=O)C(N)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=38.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.058 g/mol  logS: 0.40238  SlogP: -5.5922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870717  Sterimol/B1: 2.9641  Sterimol/B2: 3.43245  Sterimol/B3: 3.59915
  Sterimol/B4: 3.6443  Sterimol/L: 11.702 
 
 Surface and Volume Properties
  Accessible surface: 346.848  Positive charged surface: 109.839  Negative charged surface: 237.009  Volume: 142.375
  Hydrophobic surface: 42.3802  Hydrophilic surface: 304.4678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 5  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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Parent related molecule:


MMs03090387
PUBCHEM-ZINC04097378