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ASINEX-ZINC03877848

 MMsINC code: MMs00291140
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1cc(N2CCOCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11ClN2O3/c11-8-1-2-9(13(14)15)10(7-8)12-3-5-16-6-4-12/h1-2,7H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -3.12829  SlogP: 2.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189658  Sterimol/B1: 3.56097  Sterimol/B2: 3.59665  Sterimol/B3: 4.73665
  Sterimol/B4: 5.66087  Sterimol/L: 11.1454 
 
 Surface and Volume Properties
  Accessible surface: 414.371  Positive charged surface: 229.189  Negative charged surface: 185.182  Volume: 203
  Hydrophobic surface: 323.969  Hydrophilic surface: 90.402
 
 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.