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NCID-ZINC04983396

 MMsINC code: MMs02423747
Type: Tautomer
Formula: C13H17NO2
SMILES:   O(CC)C(=O)\C(=C(/Nc1ccccc1)\C)\C
InChI:   InChI=1/C13H17NO2/c1-4-16-13(15)10(2)11(3)14-12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.5124  SlogP: 2.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747593  Sterimol/B1: 2.65352  Sterimol/B2: 3.80523  Sterimol/B3: 3.88516
  Sterimol/B4: 4.22282  Sterimol/L: 15.2625 
 
 Surface and Volume Properties
  Accessible surface: 468.832  Positive charged surface: 306.561  Negative charged surface: 162.27  Volume: 229
  Hydrophobic surface: 406.068  Hydrophilic surface: 62.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02423746
NCID-ZINC04983396