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ENAMINE-ZINC06646302

 MMsINC code: MMs01689118
Type: Neutral
Formula: C19H20ClN3O5
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)c1cc(NC(OC(C)(C)C)=O)ccc1
InChI:   InChI=1/C19H20ClN3O5/c1-19(2,3)28-18(26)22-14-6-4-5-12(9-14)17(25)27-11-16(24)23-15-8-7-13(20)10-21-15/h4-10H,11H2,1-3H3,(H,22,26)(H,21,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.838 g/mol  logS: -4.81099  SlogP: 3.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162978  Sterimol/B1: 2.43669  Sterimol/B2: 2.56998  Sterimol/B3: 4.11946
  Sterimol/B4: 8.09487  Sterimol/L: 22.6674 
 
 Surface and Volume Properties
  Accessible surface: 695.756  Positive charged surface: 410.127  Negative charged surface: 285.629  Volume: 362.25
  Hydrophobic surface: 492.298  Hydrophilic surface: 203.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.