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ENAMINE-ZINC04836370

 MMsINC code: MMs01556023
Type: Neutral
Formula: C20H23ClN2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C20H23ClN2O4/c1-12-7-3-6-10-16(12)22-17(24)11-26-20(25)18-13(2)27-23-19(18)14-8-4-5-9-15(14)21/h4-5,8-9,12,16H,3,6-7,10-11H2,1-2H3,(H,22,24)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.867 g/mol  logS: -5.7013  SlogP: 4.15512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812216  Sterimol/B1: 2.19183  Sterimol/B2: 3.71223  Sterimol/B3: 5.26473
  Sterimol/B4: 10.3491  Sterimol/L: 16.1526 
 
 Surface and Volume Properties
  Accessible surface: 669.193  Positive charged surface: 383.716  Negative charged surface: 285.477  Volume: 365
  Hydrophobic surface: 564.954  Hydrophilic surface: 104.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.