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PUBCHEM-ZINC06621063

 MMsINC code: MMs03824069
Type: Neutral
Formula: C15H15NO4
SMILES:   Oc1ccccc1\C=C\1/N=C(C)C(C(OCC)=O)C/1=O
InChI:   InChI=1/C15H15NO4/c1-3-20-15(19)13-9(2)16-11(14(13)18)8-10-6-4-5-7-12(10)17/h4-8,13,17H,3H2,1-2H3/b11-8+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.97339  SlogP: 1.956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445136  Sterimol/B1: 2.04588  Sterimol/B2: 3.01349  Sterimol/B3: 3.12398
  Sterimol/B4: 9.10761  Sterimol/L: 13.376 
 
 Surface and Volume Properties
  Accessible surface: 513.892  Positive charged surface: 326.853  Negative charged surface: 187.039  Volume: 259.625
  Hydrophobic surface: 379.566  Hydrophilic surface: 134.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.