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MAYBRIDGE-ZINC00136514

 MMsINC code: MMs02138413
Type: Neutral
Formula: C11H15NO
SMILES:   O\N=C(/C(C)(C)C)\c1ccccc1
InChI:   InChI=1/C11H15NO/c1-11(2,3)10(12-13)9-7-5-4-6-8-9/h4-8,13H,1-3H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.11768  SlogP: 2.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222707  Sterimol/B1: 3.30568  Sterimol/B2: 3.68151  Sterimol/B3: 4.20187
  Sterimol/B4: 4.31928  Sterimol/L: 11.3003 
 
 Surface and Volume Properties
  Accessible surface: 392.838  Positive charged surface: 247.604  Negative charged surface: 145.234  Volume: 194.125
  Hydrophobic surface: 283.899  Hydrophilic surface: 108.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.