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ENAMINE-ZINC03491324

MMsINC code: MMs01471449

Type: Neutral
Formula: C21H17Cl2NO3
SMILES:   Clc1cc(ccc1Cl)Cc1c(C(OCC)=O)c([nH]c1C=O)-c1ccccc1
InChI:   InChI=1/C21H17Cl2NO3/c1-2-27-21(26)19-15(10-13-8-9-16(22)17(23)11-13)18(12-25)24-20(19)14-6-4-3-5-7-14/h3-9,11-12,24H,2,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.277 g/mol  logS: -6.36276  SlogP: 5.56847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120564  Sterimol/B1: 2.48613  Sterimol/B2: 4.13878  Sterimol/B3: 4.63424
  Sterimol/B4: 10.7069  Sterimol/L: 15.5152 
 
 Surface and Volume Properties
  Accessible surface: 605.177  Positive charged surface: 278.72  Negative charged surface: 326.457  Volume: 361.25
  Hydrophobic surface: 472.488  Hydrophilic surface: 132.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.