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PUBCHEM-ZINC03101840

 MMsINC code: MMs02993906
Type: Neutral
Formula: C11H13NO
SMILES:   OC(C#Cc1ccccc1N)(C)C
InChI:   InChI=1/C11H13NO/c1-11(2,13)8-7-9-5-3-4-6-10(9)12/h3-6,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.45944  SlogP: 1.39121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510209  Sterimol/B1: 3.03662  Sterimol/B2: 3.11468  Sterimol/B3: 3.49332
  Sterimol/B4: 5.16251  Sterimol/L: 12.555 
 
 Surface and Volume Properties
  Accessible surface: 408.735  Positive charged surface: 252.845  Negative charged surface: 155.891  Volume: 188.875
  Hydrophobic surface: 277.375  Hydrophilic surface: 131.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.