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ACROSORGANICS-ZINC00156878

 MMsINC code: MMs00005504
Type: Neutral
Formula: C7H4ClNO4
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.565 g/mol  logS: -2.8788  SlogP: 1.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18153e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 3.73195
  Sterimol/B4: 5.3449  Sterimol/L: 10.4687 
 
 Surface and Volume Properties
  Accessible surface: 341.975  Positive charged surface: 122.126  Negative charged surface: 219.849  Volume: 149.625
  Hydrophobic surface: 172.661  Hydrophilic surface: 169.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00005505
ACROSORGANICS-ZINC00156878