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PUBCHEM-ZINC02526081

 MMsINC code: MMs02893662
Type: Ionized
Formula: C16H7Cl3NO2-
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cccc2Cl)c(c1)C(=O)[O-]
InChI:   InChI=1/C16H8Cl3NO2/c17-8-4-5-10(13(19)6-8)14-7-11(16(21)22)9-2-1-3-12(18)15(9)20-14/h1-7H,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.596 g/mol  logS: -6.80132  SlogP: 4.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777413  Sterimol/B1: 3.37255  Sterimol/B2: 4.62688  Sterimol/B3: 4.80171
  Sterimol/B4: 6.26874  Sterimol/L: 15.4748 
 
 Surface and Volume Properties
  Accessible surface: 528.568  Positive charged surface: 159.301  Negative charged surface: 362.393  Volume: 279.875
  Hydrophobic surface: 436.713  Hydrophilic surface: 91.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02893661
PUBCHEM-ZINC02526081