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NCID-ZINC04897339

 MMsINC code: MMs02414349
Type: Neutral
Formula: C8H8ClNO3
SMILES:   ClCOCc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8ClNO3/c9-6-13-5-7-2-1-3-8(4-7)10(11)12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.609 g/mol  logS: -2.76209  SlogP: 2.5741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450857  Sterimol/B1: 2.50736  Sterimol/B2: 2.7729  Sterimol/B3: 2.84106
  Sterimol/B4: 6.40032  Sterimol/L: 12.6861 
 
 Surface and Volume Properties
  Accessible surface: 385.587  Positive charged surface: 162.341  Negative charged surface: 223.246  Volume: 168.75
  Hydrophobic surface: 203.378  Hydrophilic surface: 182.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.