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ACROSORGANICS-ZINC00054929

 MMsINC code: MMs00003077
Type: Neutral
Formula: C9H7NO4
SMILES:   OC(=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)/b5-4+

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Potential Energy
Epot(MMFF94)=40.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.65033  SlogP: 1.6926  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.70962e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.55617
  Sterimol/B4: 6.11473  Sterimol/L: 13.5093 
 
 Surface and Volume Properties
  Accessible surface: 375.285  Positive charged surface: 150.17  Negative charged surface: 225.114  Volume: 165.875
  Hydrophobic surface: 189.922  Hydrophilic surface: 185.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00003078
ACROSORGANICS-ZINC00054929