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PUBCHEM-ZINC04598720

 MMsINC code: MMs03139616
Type: Neutral
Formula: C19H20Cl2N2O4
SMILES:   Clc1ccc(OCC(=O)NC(CNC(=O)COc2ccc(Cl)cc2)C)cc1
InChI:   InChI=1/C19H20Cl2N2O4/c1-13(23-19(25)12-27-17-8-4-15(21)5-9-17)10-22-18(24)11-26-16-6-2-14(20)3-7-16/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.285 g/mol  logS: -5.42091  SlogP: 3.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036185  Sterimol/B1: 2.34466  Sterimol/B2: 3.55043  Sterimol/B3: 3.59184
  Sterimol/B4: 11.1389  Sterimol/L: 19.5789 
 
 Surface and Volume Properties
  Accessible surface: 718.401  Positive charged surface: 365.308  Negative charged surface: 353.092  Volume: 367.625
  Hydrophobic surface: 592.791  Hydrophilic surface: 125.61
 
 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.