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PUBCHEM-ZINC04321001

 MMsINC code: MMs03113572
Type: Neutral
Formula: C16H17NO4
SMILES:   O1N=C(C)\C(=C/c2cc(OCC)c(OCC=C)cc2)\C1=O
InChI:   InChI=1/C16H17NO4/c1-4-8-20-14-7-6-12(10-15(14)19-5-2)9-13-11(3)17-21-16(13)18/h4,6-7,9-10H,1,5,8H2,2-3H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -4.22067  SlogP: 2.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736925  Sterimol/B1: 2.4969  Sterimol/B2: 3.41552  Sterimol/B3: 3.52623
  Sterimol/B4: 9.27506  Sterimol/L: 15.3833 
 
 Surface and Volume Properties
  Accessible surface: 539.986  Positive charged surface: 321.843  Negative charged surface: 218.144  Volume: 276.125
  Hydrophobic surface: 353.348  Hydrophilic surface: 186.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.