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PUBCHEM-ZINC03995768

 MMsINC code: MMs03086485
Type: Ionized
Formula: C7H7NO6-2
SMILES:   O=C([O-])C1C(C([NH3+])C(=O)[O-])C1C(=O)[O-]
InChI:   InChI=1/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=8.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.134 g/mol  logS: 0.23549  SlogP: -6.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302278  Sterimol/B1: 2.6082  Sterimol/B2: 3.3398  Sterimol/B3: 4.34706
  Sterimol/B4: 4.41  Sterimol/L: 9.89721 
 
 Surface and Volume Properties
  Accessible surface: 340.779  Positive charged surface: 151.142  Negative charged surface: 189.637  Volume: 154.125
  Hydrophobic surface: 61.4682  Hydrophilic surface: 279.3108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03086484
PUBCHEM-ZINC03995768