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ENAMINE-ZINC03428566

 MMsINC code: MMs01436080
Type: Neutral
Formula: C20H21ClN2O5
SMILES:   Clc1ccc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2OCC)C)cc1
InChI:   InChI=1/C20H21ClN2O5/c1-3-27-17-7-5-4-6-16(17)20(26)22-12-18(24)28-13(2)19(25)23-15-10-8-14(21)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.85 g/mol  logS: -5.3747  SlogP: 3.0389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335025  Sterimol/B1: 1.99536  Sterimol/B2: 3.91139  Sterimol/B3: 4.24021
  Sterimol/B4: 8.59653  Sterimol/L: 21.5557 
 
 Surface and Volume Properties
  Accessible surface: 711.308  Positive charged surface: 402.27  Negative charged surface: 309.038  Volume: 370.75
  Hydrophobic surface: 551.838  Hydrophilic surface: 159.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.