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ENAMINE-ZINC03255647

 MMsINC code: MMs01333340
Type: Neutral
Formula: C14H13IN2O3
SMILES:   Ic1cc(cc(OC)c1OCC=C)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C14H13IN2O3/c1-3-4-20-13-11(15)6-9(7-12(13)19-2)5-10(8-16)14(17)18/h3,5-7H,1,4H2,2H3,(H2,17,18)/b10-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.173 g/mol  logS: -4.11829  SlogP: 2.25688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565466  Sterimol/B1: 2.10809  Sterimol/B2: 2.44016  Sterimol/B3: 4.01845
  Sterimol/B4: 8.9671  Sterimol/L: 16.3441 
 
 Surface and Volume Properties
  Accessible surface: 543.994  Positive charged surface: 299.049  Negative charged surface: 244.945  Volume: 278.75
  Hydrophobic surface: 321.544  Hydrophilic surface: 222.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.