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PUBCHEM-ZINC03099529

 MMsINC code: MMs02993445
Type: Neutral
Formula: C16H19NO3
SMILES:   O(CC)C(=O)/C(=C\C=C\N(C)c1ccccc1)/C(=O)C
InChI:   InChI=1/C16H19NO3/c1-4-20-16(19)15(13(2)18)11-8-12-17(3)14-9-6-5-7-10-14/h5-12H,4H2,1-3H3/b12-8+,15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.17436  SlogP: 2.715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0166938  Sterimol/B1: 2.64626  Sterimol/B2: 3.64862  Sterimol/B3: 3.98068
  Sterimol/B4: 5.26099  Sterimol/L: 18.1821 
 
 Surface and Volume Properties
  Accessible surface: 555.138  Positive charged surface: 334.97  Negative charged surface: 220.168  Volume: 280.5
  Hydrophobic surface: 468.221  Hydrophilic surface: 86.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.