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PUBCHEM-ZINC03581397

 MMsINC code: MMs03017038
Type: Ionized
Formula: C4H5NO5-2
SMILES:   OC(NCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H7NO5/c6-2(7)1-5-3(8)4(9)10/h3,5,8H,1H2,(H,6,7)(H,9,10)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.086 g/mol  logS: 0.45175  SlogP: -4.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844442  Sterimol/B1: 2.67573  Sterimol/B2: 2.77438  Sterimol/B3: 2.83547
  Sterimol/B4: 4.23432  Sterimol/L: 10.394 
 
 Surface and Volume Properties
  Accessible surface: 295.401  Positive charged surface: 130.458  Negative charged surface: 164.943  Volume: 111.5
  Hydrophobic surface: 56.4557  Hydrophilic surface: 238.9453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03017037
PUBCHEM-ZINC03581397