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CHEMBLOCK-ZINC00058452

 MMsINC code: MMs00491103
Type: Neutral
Formula: C15H21NO2
SMILES:   Oc1cc(ccc1O)C=1CC(NC(C=1)(C)C)(C)C
InChI:   InChI=1/C15H21NO2/c1-14(2)8-11(9-15(3,4)16-14)10-5-6-12(17)13(18)7-10/h5-8,16-18H,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.25649  SlogP: 3.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213539  Sterimol/B1: 2.34137  Sterimol/B2: 3.56135  Sterimol/B3: 5.45337
  Sterimol/B4: 5.91002  Sterimol/L: 12.6653 
 
 Surface and Volume Properties
  Accessible surface: 481.865  Positive charged surface: 329.336  Negative charged surface: 152.529  Volume: 257.875
  Hydrophobic surface: 304.744  Hydrophilic surface: 177.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00491104
CHEMBLOCK-ZINC00058452