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PUBCHEM-ZINC02178143

 MMsINC code: MMs02881658
Type: Neutral
Formula: C12H15NO
SMILES:   OC(CNCC#Cc1ccccc1)C
InChI:   InChI=1/C12H15NO/c1-11(14)10-13-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,9-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.17829  SlogP: 1.00851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033946  Sterimol/B1: 2.77005  Sterimol/B2: 3.76838  Sterimol/B3: 3.78876
  Sterimol/B4: 3.83783  Sterimol/L: 15.8053 
 
 Surface and Volume Properties
  Accessible surface: 470.662  Positive charged surface: 296.793  Negative charged surface: 173.869  Volume: 208.875
  Hydrophobic surface: 357.574  Hydrophilic surface: 113.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02881659
PUBCHEM-ZINC02178143