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ACROSORGANICS-ZINC00054929

 MMsINC code: MMs00003078
Type: Ionized
Formula: C9H6NO4-
SMILES:   O=C([O-])\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.15 g/mol  logS: -2.91078  SlogP: 0.3579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189792  Sterimol/B1: 2.20441  Sterimol/B2: 2.5504  Sterimol/B3: 2.67368
  Sterimol/B4: 6.25298  Sterimol/L: 12.9644 
 
 Surface and Volume Properties
  Accessible surface: 374.446  Positive charged surface: 136.318  Negative charged surface: 238.127  Volume: 165
  Hydrophobic surface: 181.42  Hydrophilic surface: 193.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00003077
ACROSORGANICS-ZINC00054929