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ENAMINE-ZINC03420439

 MMsINC code: MMs01431607
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1c(noc1C)C
InChI:   InChI=1/C21H21ClN2O4/c1-12-9-17(14(3)24(12)10-16-7-5-6-8-18(16)22)19(25)11-27-21(26)20-13(2)23-28-15(20)4/h5-9H,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -4.60519  SlogP: 4.71758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999982  Sterimol/B1: 2.51735  Sterimol/B2: 2.53386  Sterimol/B3: 6.37933
  Sterimol/B4: 7.39609  Sterimol/L: 17.4497 
 
 Surface and Volume Properties
  Accessible surface: 663.219  Positive charged surface: 345.133  Negative charged surface: 318.086  Volume: 370.875
  Hydrophobic surface: 557.668  Hydrophilic surface: 105.551
 
 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.