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ACROSORGANICS-ZINC02567946

 MMsINC code: MMs00014500
Type: Neutral
Formula: C8H8ClNO2
SMILES:   ClCc1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.61 g/mol  logS: -3.07442  SlogP: 2.90842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792997  Sterimol/B1: 1.969  Sterimol/B2: 2.50426  Sterimol/B3: 3.66878
  Sterimol/B4: 6.81185  Sterimol/L: 10.365 
 
 Surface and Volume Properties
  Accessible surface: 345.477  Positive charged surface: 140.336  Negative charged surface: 205.141  Volume: 160.75
  Hydrophobic surface: 196.901  Hydrophilic surface: 148.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.