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NCID-ZINC01565763

 MMsINC code: MMs02227246
Type: Neutral
Formula: C9H10ClNO4
SMILES:   ClCC(O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10ClNO4/c10-5-7(12)6-15-9-4-2-1-3-8(9)11(13)14/h1-4,7,12H,5-6H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.635 g/mol  logS: -2.78823  SlogP: 1.5733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456841  Sterimol/B1: 2.63768  Sterimol/B2: 3.11507  Sterimol/B3: 3.38275
  Sterimol/B4: 5.92513  Sterimol/L: 13.4252 
 
 Surface and Volume Properties
  Accessible surface: 423.091  Positive charged surface: 196.634  Negative charged surface: 226.457  Volume: 194.25
  Hydrophobic surface: 236.418  Hydrophilic surface: 186.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.