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ACROSORGANICS-ZINC00032336

 MMsINC code: MMs00002845
Type: Neutral
Formula: C7H4ClNO4
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.565 g/mol  logS: -2.8788  SlogP: 1.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.84092e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 2.44793
  Sterimol/B4: 6.08414  Sterimol/L: 11.2061 
 
 Surface and Volume Properties
  Accessible surface: 342.497  Positive charged surface: 120.3  Negative charged surface: 222.197  Volume: 150.25
  Hydrophobic surface: 172.862  Hydrophilic surface: 169.635
 
 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


MMs00002846
ACROSORGANICS-ZINC00032336