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ENAMINE-ZINC03523180

 MMsINC code: MMs01490159
Type: Neutral
Formula: C20H19ClN2O5
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCc2oc(cc2)C(OC)=O)=O)c1C
InChI:   InChI=1/C20H19ClN2O5/c1-12-18(13(2)23(22-12)10-14-6-4-5-7-16(14)21)20(25)27-11-15-8-9-17(28-15)19(24)26-3/h4-9H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -5.27975  SlogP: 4.47104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13259  Sterimol/B1: 2.16691  Sterimol/B2: 3.11027  Sterimol/B3: 6.1762
  Sterimol/B4: 9.51774  Sterimol/L: 16.6977 
 
 Surface and Volume Properties
  Accessible surface: 691.167  Positive charged surface: 400.435  Negative charged surface: 290.732  Volume: 364.875
  Hydrophobic surface: 576.719  Hydrophilic surface: 114.448
 
 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.