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ENAMINE-ZINC02635141

 MMsINC code: MMs01265049
Type: Neutral
Formula: C16H12Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCCOC(=O)c1[nH]nc2c1cccc2
InChI:   InChI=1/C16H12Cl2N2O3/c17-10-5-6-14(12(18)9-10)22-7-8-23-16(21)15-11-3-1-2-4-13(11)19-20-15/h1-6,9H,7-8H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.189 g/mol  logS: -5.51555  SlogP: 4.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345292  Sterimol/B1: 3.54828  Sterimol/B2: 3.7451  Sterimol/B3: 3.7951
  Sterimol/B4: 4.57677  Sterimol/L: 19.114 
 
 Surface and Volume Properties
  Accessible surface: 580.913  Positive charged surface: 269.02  Negative charged surface: 306.3  Volume: 295.625
  Hydrophobic surface: 477.416  Hydrophilic surface: 103.497
 
 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.