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NCID-ZINC01756006

MMsINC code: MMs02364620

Type: Neutral
Formula: C13H15Cl2NO4
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)C(=O)C)CO
InChI:   InChI=1/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.172 g/mol  logS: -2.84949  SlogP: 1.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13738  Sterimol/B1: 3.06741  Sterimol/B2: 4.55895  Sterimol/B3: 4.72995
  Sterimol/B4: 6.19664  Sterimol/L: 13.5071 
 
 Surface and Volume Properties
  Accessible surface: 512.88  Positive charged surface: 254.707  Negative charged surface: 258.172  Volume: 273.875
  Hydrophobic surface: 247.512  Hydrophilic surface: 265.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.