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ALFAAESAR-ZINC00105162

 MMsINC code: MMs00019610
Type: Neutral
Formula: C11H7Cl2NO3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(O)=O
InChI:   InChI=1/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.087 g/mol  logS: -4.17778  SlogP: 3.65502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118342  Sterimol/B1: 3.68178  Sterimol/B2: 3.88218  Sterimol/B3: 4.36084
  Sterimol/B4: 4.51148  Sterimol/L: 12.4162 
 
 Surface and Volume Properties
  Accessible surface: 430.249  Positive charged surface: 164.413  Negative charged surface: 265.836  Volume: 216.5
  Hydrophobic surface: 335.193  Hydrophilic surface: 95.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00019611
ALFAAESAR-ZINC00105162