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NCID-ZINC01621103

 MMsINC code: MMs02269064
Type: Neutral
Formula: C5H4ClNO3
SMILES:   ClCc1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C5H4ClNO3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.544 g/mol  logS: -2.97678  SlogP: 2.193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509326  Sterimol/B1: 2.16152  Sterimol/B2: 2.38059  Sterimol/B3: 3.58871
  Sterimol/B4: 4.9268  Sterimol/L: 10.4544 
 
 Surface and Volume Properties
  Accessible surface: 314.269  Positive charged surface: 105.652  Negative charged surface: 208.617  Volume: 121.5
  Hydrophobic surface: 120.277  Hydrophilic surface: 193.992
 
 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.