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ASINEX-ZINC00480654

 MMsINC code: MMs00136965
Type: Neutral
Formula: C11H13NO
SMILES:   OC(C#Cc1ccc(N)cc1)(C)C
InChI:   InChI=1/C11H13NO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4123 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: 0.0394799  Sterimol/B1: 2.31481  Sterimol/B2: 3.16668  Sterimol/B3: 3.44478
  Sterimol/B4: 4.95913  Sterimol/L: 13.2993 
 
 Surface and Volume Properties
  Accessible surface: 416.659  Positive charged surface: 262.854  Negative charged surface: 153.806  Volume: 188
  Hydrophobic surface: 270.274  Hydrophilic surface: 146.385
 
 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.