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ENAMINE-ZINC03558739

 MMsINC code: MMs01507780
Type: Neutral
Formula: C19H16Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N(CCC#N)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H16Cl2N2O4/c20-13-2-4-16(15(21)10-13)27-12-19(24)23(7-1-6-22)14-3-5-17-18(11-14)26-9-8-25-17/h2-5,10-11H,1,7-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.253 g/mol  logS: -5.30317  SlogP: 4.09028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550928  Sterimol/B1: 2.76208  Sterimol/B2: 5.10881  Sterimol/B3: 5.51727
  Sterimol/B4: 7.22645  Sterimol/L: 19.7226 
 
 Surface and Volume Properties
  Accessible surface: 653.018  Positive charged surface: 342.577  Negative charged surface: 310.441  Volume: 351.375
  Hydrophobic surface: 522.977  Hydrophilic surface: 130.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.