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CHEMBRIDGE-ZINC00382633

 MMsINC code: MMs00611677
Type: Neutral
Formula: C12H19NO2
SMILES:   o1cccc1C(=O)NC(C(C)C)C(C)C
InChI:   InChI=1/C12H19NO2/c1-8(2)11(9(3)4)13-12(14)10-6-5-7-15-10/h5-9,11H,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -2.74408  SlogP: 2.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156028  Sterimol/B1: 3.05552  Sterimol/B2: 3.89261  Sterimol/B3: 3.97696
  Sterimol/B4: 5.70477  Sterimol/L: 13.061 
 
 Surface and Volume Properties
  Accessible surface: 438.791  Positive charged surface: 266.868  Negative charged surface: 171.923  Volume: 222.75
  Hydrophobic surface: 334.143  Hydrophilic surface: 104.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.