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PUBCHEM-ZINC03704531

 MMsINC code: MMs03050631
Type: Neutral
Formula: C13H15ClN2O3
SMILES:   Clc1cc(-c2noc(N)c2)c(OCC)cc1OCC
InChI:   InChI=1/C13H15ClN2O3/c1-3-17-11-7-12(18-4-2)9(14)5-8(11)10-6-13(15)19-16-10/h5-7H,3-4,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.727 g/mol  logS: -3.94802  SlogP: 3.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160114  Sterimol/B1: 2.24437  Sterimol/B2: 2.37644  Sterimol/B3: 2.383
  Sterimol/B4: 10.0412  Sterimol/L: 15.5394 
 
 Surface and Volume Properties
  Accessible surface: 518.297  Positive charged surface: 323.249  Negative charged surface: 195.048  Volume: 254.625
  Hydrophobic surface: 360.257  Hydrophilic surface: 158.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.