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KEYORGANICS-ZINC00169831

 MMsINC code: MMs02093270
Type: Neutral
Formula: C8H7NO4
SMILES:   OCC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -2.27748  SlogP: 0.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010866  Sterimol/B1: 2.37344  Sterimol/B2: 2.37666  Sterimol/B3: 2.51365
  Sterimol/B4: 5.15776  Sterimol/L: 12.5614 
 
 Surface and Volume Properties
  Accessible surface: 352.899  Positive charged surface: 164.416  Negative charged surface: 188.483  Volume: 153.75
  Hydrophobic surface: 179.675  Hydrophilic surface: 173.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.