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PUBCHEM-ZINC05890939

 MMsINC code: MMs03431645
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C)C=1NC(=O)C(C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-9-11(8-10-6-4-3-5-7-10)14-13(17-2)15-12(9)16/h3-7H,8H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=23.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.88854  SlogP: 1.63527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142981  Sterimol/B1: 2.37525  Sterimol/B2: 3.33524  Sterimol/B3: 3.44026
  Sterimol/B4: 7.7339  Sterimol/L: 11.3155 
 
 Surface and Volume Properties
  Accessible surface: 439.596  Positive charged surface: 291.783  Negative charged surface: 147.814  Volume: 225.375
  Hydrophobic surface: 340.807  Hydrophilic surface: 98.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.