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CHEMBRIDGE-ZINC00271602

 MMsINC code: MMs00599394
Type: Tautomer
Formula: C14H21NO2
SMILES:   OCc1c(CC)c(\C=N\O)c(cc1CC)CC
InChI:   InChI=1/C14H21NO2/c1-4-10-7-11(5-2)14(9-16)12(6-3)13(10)8-15-17/h7-8,16-17H,4-6,9H2,1-3H3/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.94465  SlogP: 2.94051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131706  Sterimol/B1: 2.22795  Sterimol/B2: 2.49219  Sterimol/B3: 4.86786
  Sterimol/B4: 7.67287  Sterimol/L: 12.375 
 
 Surface and Volume Properties
  Accessible surface: 466.486  Positive charged surface: 321.266  Negative charged surface: 145.221  Volume: 247.75
  Hydrophobic surface: 285.587  Hydrophilic surface: 180.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00599393
CHEMBRIDGE-ZINC00271602