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NCID-ZINC04536395

 MMsINC code: MMs02390329
Type: Neutral
Formula: C7H2Cl3NO2
SMILES:   Clc1cc(Cl)c2OC(=O)Nc2c1Cl
InChI:   InChI=1/C7H2Cl3NO2/c8-2-1-3(9)6-5(4(2)10)11-7(12)13-6/h1H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.457 g/mol  logS: -4.36523  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.39421e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 4.5695
  Sterimol/B4: 5.74411  Sterimol/L: 10.8355 
 
 Surface and Volume Properties
  Accessible surface: 358.945  Positive charged surface: 102.139  Negative charged surface: 256.806  Volume: 165.25
  Hydrophobic surface: 259.039  Hydrophilic surface: 99.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.