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PUBCHEM-ZINC05679672

 MMsINC code: MMs03345331
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   ClCCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H11ClN2O3/c11-7-3-6-10(14)12-8-4-1-2-5-9(8)13(15)16/h1-2,4-5H,3,6-7H2,(H,12,14)

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Potential Energy
Epot(MMFF94)=56.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -3.22617  SlogP: 2.5523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293501  Sterimol/B1: 2.55395  Sterimol/B2: 2.68314  Sterimol/B3: 3.03489
  Sterimol/B4: 6.72508  Sterimol/L: 14.4561 
 
 Surface and Volume Properties
  Accessible surface: 440.374  Positive charged surface: 211.002  Negative charged surface: 229.372  Volume: 208.5
  Hydrophobic surface: 263.035  Hydrophilic surface: 177.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.