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PUBCHEM-ZINC05294633

 MMsINC code: MMs03234285
Type: Tautomer
Formula: C15H17NO3
SMILES:   Oc1ccc(cc1)CC\N=C\C1C(=O)CCCC1=O
InChI:   InChI=1/C15H17NO3/c17-12-6-4-11(5-7-12)8-9-16-10-13-14(18)2-1-3-15(13)19/h4-7,10,13,17H,1-3,8-9H2/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10483e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.71891  SlogP: 1.94377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447355  Sterimol/B1: 2.54235  Sterimol/B2: 3.44347  Sterimol/B3: 3.48912
  Sterimol/B4: 4.58131  Sterimol/L: 17.1228 
 
 Surface and Volume Properties
  Accessible surface: 515.424  Positive charged surface: 327.854  Negative charged surface: 187.57  Volume: 255
  Hydrophobic surface: 379.319  Hydrophilic surface: 136.105
 
 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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MMs03234284
PUBCHEM-ZINC05294633