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MDPI-ZINC04701619

 MMsINC code: MMs02187627
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1ccc(cc1)\C=C\1/NC(=O)N(C)C/1=O
InChI:   InChI=1/C12H12N2O3/c1-14-11(15)10(13-12(14)16)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H,13,16)/b10-7+

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Potential Energy
Epot(MMFF94)=45.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.42414  SlogP: 1.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042893  Sterimol/B1: 2.12387  Sterimol/B2: 2.27706  Sterimol/B3: 3.26596
  Sterimol/B4: 6.58648  Sterimol/L: 14.0223 
 
 Surface and Volume Properties
  Accessible surface: 441.5  Positive charged surface: 314.715  Negative charged surface: 126.785  Volume: 212.5
  Hydrophobic surface: 326.215  Hydrophilic surface: 115.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.