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PUBCHEM-ZINC06855027

 MMsINC code: MMs03874717
Type: Ionized
Formula: C8H10NO3-
SMILES:   O=C(N\C(=C/C=C/C)\C(=O)[O-])C
InChI:   InChI=1/C8H11NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h3-5H,1-2H3,(H,9,10)(H,11,12)/p-1/b4-3+,7-5-

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Potential Energy
Epot(MMFF94)=34.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -1.73821  SlogP: -0.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341657  Sterimol/B1: 2.80394  Sterimol/B2: 2.95589  Sterimol/B3: 2.96017
  Sterimol/B4: 5.70178  Sterimol/L: 11.8347 
 
 Surface and Volume Properties
  Accessible surface: 380.563  Positive charged surface: 186.9  Negative charged surface: 193.663  Volume: 162.125
  Hydrophobic surface: 237.687  Hydrophilic surface: 142.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03874716
PUBCHEM-ZINC06855027