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NIH-ZINC00431313

 MMsINC code: MMs02521510
Type: Neutral
Formula: C15H16N2O3
SMILES:   O1C(=N\C(=C/N2CCOCC2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O3/c1-11-2-4-12(5-3-11)14-16-13(15(18)20-14)10-17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3/b13-10+

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Potential Energy
Epot(MMFF94)=119.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.71915  SlogP: 1.47202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304336  Sterimol/B1: 3.29782  Sterimol/B2: 3.39542  Sterimol/B3: 3.58911
  Sterimol/B4: 3.89938  Sterimol/L: 16.9095 
 
 Surface and Volume Properties
  Accessible surface: 511.857  Positive charged surface: 352.804  Negative charged surface: 159.052  Volume: 257.875
  Hydrophobic surface: 423.921  Hydrophilic surface: 87.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.