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NCID-ZINC01714051

 MMsINC code: MMs02340407
Type: Neutral
Formula: C9H9Cl2NO2
SMILES:   ClCc1cc([N+](=O)[O-])ccc1CCCl
InChI:   InChI=1/C9H9Cl2NO2/c10-4-3-7-1-2-9(12(13)14)5-8(7)6-11/h1-2,5H,3-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.082 g/mol  logS: -3.71426  SlogP: 3.38127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939288  Sterimol/B1: 2.58012  Sterimol/B2: 3.05366  Sterimol/B3: 3.57531
  Sterimol/B4: 6.21426  Sterimol/L: 12.716 
 
 Surface and Volume Properties
  Accessible surface: 407.625  Positive charged surface: 141.491  Negative charged surface: 266.135  Volume: 193
  Hydrophobic surface: 180.266  Hydrophilic surface: 227.359
 
 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.