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ENAMINE-ZINC06086024

 MMsINC code: MMs01654980
Type: Neutral
Formula: C19H13Cl2NO3
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)C(O\N=C(\C)/c1ccccc1)=O
InChI:   InChI=1/C19H13Cl2NO3/c1-12(13-5-3-2-4-6-13)22-25-19(23)18-10-9-17(24-18)15-11-14(20)7-8-16(15)21/h2-11H,1H3/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.223 g/mol  logS: -7.60371  SlogP: 5.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020034  Sterimol/B1: 3.65236  Sterimol/B2: 3.7124  Sterimol/B3: 3.99055
  Sterimol/B4: 7.0403  Sterimol/L: 18.5968 
 
 Surface and Volume Properties
  Accessible surface: 625.472  Positive charged surface: 277.739  Negative charged surface: 347.733  Volume: 326.25
  Hydrophobic surface: 565.561  Hydrophilic surface: 59.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.