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NCID-ZINC01562585

 MMsINC code: MMs02224495
Type: Tautomer
Formula: C11H13NO3
SMILES:   OC/C(=C(/O)\Nc1ccccc1)/C(=O)C
InChI:   InChI=1/C11H13NO3/c1-8(14)10(7-13)11(15)12-9-5-3-2-4-6-9/h2-6,12-13,15H,7H2,1H3/b11-10+

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Potential Energy
Epot(MMFF94)=62.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.56296  SlogP: 1.4494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875209  Sterimol/B1: 2.51405  Sterimol/B2: 2.57307  Sterimol/B3: 3.63196
  Sterimol/B4: 6.11519  Sterimol/L: 12.2133 
 
 Surface and Volume Properties
  Accessible surface: 416.922  Positive charged surface: 270.673  Negative charged surface: 146.248  Volume: 200.75
  Hydrophobic surface: 297.534  Hydrophilic surface: 119.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02224494
NCID-ZINC01562585