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NCID-ZINC01690563

 MMsINC code: MMs02322830
Type: Neutral
Formula: C7H6ClNO5
SMILES:   ClCC(OCc1oc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C7H6ClNO5/c8-3-7(10)13-4-5-1-2-6(14-5)9(11)12/h1-2H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.58 g/mol  logS: -3.38495  SlogP: 1.7362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795028  Sterimol/B1: 2.44029  Sterimol/B2: 2.90293  Sterimol/B3: 3.6086
  Sterimol/B4: 5.49338  Sterimol/L: 14.3633 
 
 Surface and Volume Properties
  Accessible surface: 400.294  Positive charged surface: 160.217  Negative charged surface: 240.076  Volume: 168.875
  Hydrophobic surface: 169.557  Hydrophilic surface: 230.737
 
 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.