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CHEMBRIDGE-ZINC04482846

 MMsINC code: MMs00770192
Type: Tautomer
Formula: C14H19NO3
SMILES:   O(CC)c1ccc(N\C(=C/C(OCC)=O)\C)cc1
InChI:   InChI=1/C14H19NO3/c1-4-17-13-8-6-12(7-9-13)15-11(3)10-14(16)18-5-2/h6-10,15H,4-5H2,1-3H3/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.87304  SlogP: 2.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557133  Sterimol/B1: 2.5121  Sterimol/B2: 3.1001  Sterimol/B3: 4.25025
  Sterimol/B4: 6.45087  Sterimol/L: 17.5526 
 
 Surface and Volume Properties
  Accessible surface: 530.689  Positive charged surface: 364.378  Negative charged surface: 166.311  Volume: 253.75
  Hydrophobic surface: 424.911  Hydrophilic surface: 105.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00770191
CHEMBRIDGE-ZINC04482846