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PUBCHEM-ZINC05673189

MMsINC code: MMs03342954

Type: Neutral
Formula: C16H15Cl2NO3
SMILES:   Clc1ccc(cc1)C(O)(C(=O)NCCO)c1ccc(Cl)cc1
InChI:   InChI=1/C16H15Cl2NO3/c17-13-5-1-11(2-6-13)16(22,15(21)19-9-10-20)12-3-7-14(18)8-4-12/h1-8,20,22H,9-10H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.206 g/mol  logS: -4.36241  SlogP: 2.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218977  Sterimol/B1: 2.72523  Sterimol/B2: 2.95684  Sterimol/B3: 4.94039
  Sterimol/B4: 9.28931  Sterimol/L: 14.7318 
 
 Surface and Volume Properties
  Accessible surface: 564.324  Positive charged surface: 281.167  Negative charged surface: 283.157  Volume: 296
  Hydrophobic surface: 465.347  Hydrophilic surface: 98.977
 
 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: no related molecules available.