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MDPI-ZINC03846673

 MMsINC code: MMs02180179
Type: Tautomer
Formula: C11H13NO2
SMILES:   O(C(=O)\C=C(/Nc1ccccc1)\C)C
InChI:   InChI=1/C11H13NO2/c1-9(8-11(13)14-2)12-10-6-4-3-5-7-10/h3-8,12H,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.16824  SlogP: 2.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080558  Sterimol/B1: 2.15502  Sterimol/B2: 3.92166  Sterimol/B3: 3.9455
  Sterimol/B4: 4.58035  Sterimol/L: 13.8777 
 
 Surface and Volume Properties
  Accessible surface: 418.544  Positive charged surface: 275.189  Negative charged surface: 143.355  Volume: 194.25
  Hydrophobic surface: 364.985  Hydrophilic surface: 53.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02180178
MDPI-ZINC03846673