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PUBCHEM-ZINC06337133

 MMsINC code: MMs03676225
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)CC\C(=N\NC(=O)C1CC1)\c1ccccc1
InChI:   InChI=1/C14H16N2O3/c17-13(18)9-8-12(10-4-2-1-3-5-10)15-16-14(19)11-6-7-11/h1-5,11H,6-9H2,(H,16,19)(H,17,18)/b15-12+

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Potential Energy
Epot(MMFF94)=67.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.13759  SlogP: 1.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488821  Sterimol/B1: 2.98587  Sterimol/B2: 3.03779  Sterimol/B3: 3.30964
  Sterimol/B4: 8.50253  Sterimol/L: 14.6585 
 
 Surface and Volume Properties
  Accessible surface: 512.738  Positive charged surface: 295.035  Negative charged surface: 217.703  Volume: 255.5
  Hydrophobic surface: 324.704  Hydrophilic surface: 188.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03676226
PUBCHEM-ZINC06337133