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ALFAAESAR-ZINC00156660

MMsINC code: MMs00020224

Type: Neutral
Formula: C9H8ClNO3
SMILES:   Clc1cccc(NC(=O)C)c1C(O)=O
InChI:   InChI=1/C9H8ClNO3/c1-5(12)11-7-4-2-3-6(10)8(7)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.62 g/mol  logS: -2.29802  SlogP: 1.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051464  Sterimol/B1: 2.78052  Sterimol/B2: 2.92357  Sterimol/B3: 4.46772
  Sterimol/B4: 5.23669  Sterimol/L: 11.5627 
 
 Surface and Volume Properties
  Accessible surface: 388.703  Positive charged surface: 184.681  Negative charged surface: 204.022  Volume: 178.25
  Hydrophobic surface: 264.452  Hydrophilic surface: 124.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00020225
ALFAAESAR-ZINC00156660