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APOLLO-ZINC00139464

 MMsINC code: MMs00043497
Type: Neutral
Formula: C7H5Cl2NO2
SMILES:   Clc1ccc(Cl)nc1C(OC)=O
InChI:   InChI=1/C7H5Cl2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.028 g/mol  logS: -2.44123  SlogP: 2.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133775  Sterimol/B1: 2.37442  Sterimol/B2: 2.37557  Sterimol/B3: 4.69332
  Sterimol/B4: 5.2504  Sterimol/L: 11.0172 
 
 Surface and Volume Properties
  Accessible surface: 370.066  Positive charged surface: 171.16  Negative charged surface: 198.906  Volume: 162.375
  Hydrophobic surface: 307.059  Hydrophilic surface: 63.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.