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ACROSORGANICS-ZINC01689765

 MMsINC code: MMs00011018
Type: Neutral
Formula: C7H4ClNO4
SMILES:   Clc1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=43.5724 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: 0.0313304  Sterimol/B1: 2.38859  Sterimol/B2: 2.8793  Sterimol/B3: 4.65236
  Sterimol/B4: 4.85585  Sterimol/L: 9.75107 
 
 Surface and Volume Properties
  Accessible surface: 344.233  Positive charged surface: 116.517  Negative charged surface: 227.716  Volume: 149.875
  Hydrophobic surface: 187.405  Hydrophilic surface: 156.828
 
 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


MMs00011019
ACROSORGANICS-ZINC01689765