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PUBCHEM-ZINC06580209

 MMsINC code: MMs03806921
Type: Neutral
Formula: C16H18N2O3
SMILES:   O=C1NC(=O)N(C2=C1CCCC2)COCc1ccccc1
InChI:   InChI=1/C16H18N2O3/c19-15-13-8-4-5-9-14(13)18(16(20)17-15)11-21-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.58345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.86116  SlogP: 2.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154428  Sterimol/B1: 3.05566  Sterimol/B2: 3.34718  Sterimol/B3: 4.61819
  Sterimol/B4: 6.5514  Sterimol/L: 13.9316 
 
 Surface and Volume Properties
  Accessible surface: 504.293  Positive charged surface: 326.243  Negative charged surface: 178.05  Volume: 272.5
  Hydrophobic surface: 374.585  Hydrophilic surface: 129.708
 
 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.