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CHEMBRIDGE-ZINC04616565

 MMsINC code: MMs00773457
Type: Neutral
Formula: C13H17NO3
SMILES:   O(CC=C)c1ccc(cc1OC)/C(=N\O)/CC
InChI:   InChI=1/C13H17NO3/c1-4-8-17-12-7-6-10(9-13(12)16-3)11(5-2)14-15/h4,6-7,9,15H,1,5,8H2,2-3H3/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.31113  SlogP: 2.8483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392255  Sterimol/B1: 2.1152  Sterimol/B2: 2.50511  Sterimol/B3: 3.52897
  Sterimol/B4: 8.17407  Sterimol/L: 15.1178 
 
 Surface and Volume Properties
  Accessible surface: 495.663  Positive charged surface: 333.654  Negative charged surface: 162.009  Volume: 239.375
  Hydrophobic surface: 329.424  Hydrophilic surface: 166.239
 
 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.