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ALFAAESAR-ZINC02568107

MMsINC code: MMs00023894

Type: Neutral
Formula: C8H7ClINO2
SMILES:   Ic1cc(Cl)cc(C(OC)=O)c1N
InChI:   InChI=1/C8H7ClINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.506 g/mol  logS: -3.2133  SlogP: 2.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128737  Sterimol/B1: 2.35341  Sterimol/B2: 2.42585  Sterimol/B3: 4.65125
  Sterimol/B4: 5.23054  Sterimol/L: 12.0544 
 
 Surface and Volume Properties
  Accessible surface: 397.974  Positive charged surface: 180.226  Negative charged surface: 217.748  Volume: 193.75
  Hydrophobic surface: 330.212  Hydrophilic surface: 67.762
 
 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.