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ENAMINE-ZINC02646764

 MMsINC code: MMs01272700
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1n(nc(C)c1\C=C\C(OCc1oc(cc1)C(OC)=O)=O)Cc1ccccc1
InChI:   InChI=1/C21H19ClN2O5/c1-14-17(20(22)24(23-14)12-15-6-4-3-5-7-15)9-11-19(25)28-13-16-8-10-18(29-16)21(26)27-2/h3-11H,12-13H2,1-2H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.78344  SlogP: 4.56222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909399  Sterimol/B1: 2.40988  Sterimol/B2: 2.50187  Sterimol/B3: 6.8038
  Sterimol/B4: 9.60728  Sterimol/L: 18.4823 
 
 Surface and Volume Properties
  Accessible surface: 725.045  Positive charged surface: 424.594  Negative charged surface: 300.451  Volume: 378.125
  Hydrophobic surface: 595.789  Hydrophilic surface: 129.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.