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PUBCHEM-ZINC00287556

 MMsINC code: MMs02650561
Type: Neutral
Formula: C13H13NO3
SMILES:   O1C(C)C(=O)\C(=C(\Nc2ccccc2)/C)\C1=O
InChI:   InChI=1/C13H13NO3/c1-8(14-10-6-4-3-5-7-10)11-12(15)9(2)17-13(11)16/h3-7,9,14H,1-2H3/b11-8+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.98523  SlogP: 1.8869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102062  Sterimol/B1: 2.56012  Sterimol/B2: 3.33845  Sterimol/B3: 3.43195
  Sterimol/B4: 5.66187  Sterimol/L: 13.7189 
 
 Surface and Volume Properties
  Accessible surface: 438.133  Positive charged surface: 251.136  Negative charged surface: 186.997  Volume: 219.875
  Hydrophobic surface: 313.785  Hydrophilic surface: 124.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.