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CHEMDIV-ZINC00564360

 MMsINC code: MMs00855418
Type: Neutral
Formula: C17H15ClN2O3
SMILES:   Clc1ccc(cc1)C=1OC(N(N=1)C(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H15ClN2O3/c1-11(21)20-17(13-5-9-15(22-2)10-6-13)23-16(19-20)12-3-7-14(18)8-4-12/h3-10,17H,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.771 g/mol  logS: -4.62938  SlogP: 3.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142736  Sterimol/B1: 2.4622  Sterimol/B2: 3.27319  Sterimol/B3: 4.91988
  Sterimol/B4: 8.70231  Sterimol/L: 16.6776 
 
 Surface and Volume Properties
  Accessible surface: 571.769  Positive charged surface: 316.934  Negative charged surface: 254.835  Volume: 302
  Hydrophobic surface: 509.936  Hydrophilic surface: 61.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.