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CHEMBLOCK-ZINC04183095

 MMsINC code: MMs00545686
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1cccc([N+](=O)[O-])c1N1CCOCC1
InChI:   InChI=1/C10H11ClN2O3/c11-8-2-1-3-9(13(14)15)10(8)12-4-6-16-7-5-12/h1-3H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.923 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: 0.191604  Sterimol/B1: 3.55571  Sterimol/B2: 3.60021  Sterimol/B3: 4.11227
  Sterimol/B4: 5.71368  Sterimol/L: 11.1372 
 
 Surface and Volume Properties
  Accessible surface: 402.427  Positive charged surface: 227.936  Negative charged surface: 174.491  Volume: 201.125
  Hydrophobic surface: 312.452  Hydrophilic surface: 89.975
 
 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.