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IBS-ZINC04786360

 MMsINC code: MMs01893705
Type: Tautomer
Formula: C16H17NO3
SMILES:   OC=1CCCC(=O)C=1C(=O)C\C=N\Cc1ccccc1
InChI:   InChI=1/C16H17NO3/c18-13-7-4-8-14(19)16(13)15(20)9-10-17-11-12-5-2-1-3-6-12/h1-3,5-6,10,18H,4,7-9,11H2/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -2.33432  SlogP: 3.0481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605951  Sterimol/B1: 2.41152  Sterimol/B2: 3.46283  Sterimol/B3: 3.49322
  Sterimol/B4: 5.86306  Sterimol/L: 15.3286 
 
 Surface and Volume Properties
  Accessible surface: 528.863  Positive charged surface: 320.9  Negative charged surface: 207.963  Volume: 268.125
  Hydrophobic surface: 409.179  Hydrophilic surface: 119.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01893703
IBS-ZINC04786360