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PUBCHEM-ZINC05472254

 MMsINC code: MMs03279366
Type: Neutral
Formula: C12H13NO3
SMILES:   o1c(ccc1/C(=C(\C#N)/C(OCC)=O)/C)C
InChI:   InChI=1/C12H13NO3/c1-4-15-12(14)10(7-13)9(3)11-6-5-8(2)16-11/h5-6H,4H2,1-3H3/b10-9-

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Potential Energy
Epot(MMFF94)=36.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -3.06851  SlogP: 2.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884965  Sterimol/B1: 3.02314  Sterimol/B2: 3.40862  Sterimol/B3: 3.80472
  Sterimol/B4: 6.7052  Sterimol/L: 11.9139 
 
 Surface and Volume Properties
  Accessible surface: 466.007  Positive charged surface: 293.714  Negative charged surface: 172.292  Volume: 215.875
  Hydrophobic surface: 347.91  Hydrophilic surface: 118.097
 
 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.