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PUBCHEM-ZINC04702535

 MMsINC code: MMs03160527
Type: Neutral
Formula: C14H16N2O4
SMILES:   O1c2cc(ccc2OC1)\C=C\C(=N/NC(OCC)=O)\C
InChI:   InChI=1/C14H16N2O4/c1-3-18-14(17)16-15-10(2)4-5-11-6-7-12-13(8-11)20-9-19-12/h4-8H,3,9H2,1-2H3,(H,16,17)/b5-4+,15-10-

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Potential Energy
Epot(MMFF94)=79.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.94136  SlogP: 2.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00931263  Sterimol/B1: 2.37293  Sterimol/B2: 2.68325  Sterimol/B3: 4.21458
  Sterimol/B4: 4.99619  Sterimol/L: 18.8821 
 
 Surface and Volume Properties
  Accessible surface: 548.292  Positive charged surface: 349.705  Negative charged surface: 198.587  Volume: 262.875
  Hydrophobic surface: 381.934  Hydrophilic surface: 166.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.