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PUBCHEM-ZINC00368440

 MMsINC code: MMs02664970
Type: Neutral
Formula: C12H11NO3
SMILES:   O1c2c(N(\C=C/C(=O)CC)C1=O)cccc2
InChI:   InChI=1/C12H11NO3/c1-2-9(14)7-8-13-10-5-3-4-6-11(10)16-12(13)15/h3-8H,2H2,1H3/b8-7-

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Potential Energy
Epot(MMFF94)=85.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.86942  SlogP: 2.4982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937433  Sterimol/B1: 2.38978  Sterimol/B2: 2.73788  Sterimol/B3: 4.64383
  Sterimol/B4: 5.30412  Sterimol/L: 13.0716 
 
 Surface and Volume Properties
  Accessible surface: 418.174  Positive charged surface: 247.972  Negative charged surface: 170.202  Volume: 202.25
  Hydrophobic surface: 332.557  Hydrophilic surface: 85.617
 
 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.