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MDPI-ZINC03847569

 MMsINC code: MMs02181086
Type: Neutral
Formula: C12H11NO3
SMILES:   OC=1c2c(N(CC)C(=O)C=1C=O)cccc2
InChI:   InChI=1/C12H11NO3/c1-2-13-10-6-4-3-5-8(10)11(15)9(7-14)12(13)16/h3-7,15H,2H2,1H3

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Potential Energy
Epot(MMFF94)=59.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.15263  SlogP: 1.5211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655858  Sterimol/B1: 2.07493  Sterimol/B2: 2.44693  Sterimol/B3: 3.42924
  Sterimol/B4: 7.86249  Sterimol/L: 10.2873 
 
 Surface and Volume Properties
  Accessible surface: 400.853  Positive charged surface: 247.865  Negative charged surface: 152.988  Volume: 201.75
  Hydrophobic surface: 259.376  Hydrophilic surface: 141.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.