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ACROSORGANICS-ZINC02567962

 MMsINC code: MMs00014512
Type: Neutral
Formula: C8H6ClNO4
SMILES:   ClC(OCc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.592 g/mol  logS: -3.37808  SlogP: 2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624784  Sterimol/B1: 2.41851  Sterimol/B2: 2.41995  Sterimol/B3: 4.37158
  Sterimol/B4: 4.81472  Sterimol/L: 13.0944 
 
 Surface and Volume Properties
  Accessible surface: 391.635  Positive charged surface: 131.148  Negative charged surface: 260.486  Volume: 170.5
  Hydrophobic surface: 171.709  Hydrophilic surface: 219.926
 
 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.