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CHEMBRIDGE-ZINC02831263

 MMsINC code: MMs00722000
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(C)C)C(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C12H17NO2/c1-9(2)15-12(14)11(13)8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.17386  SlogP: 1.50797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637443  Sterimol/B1: 2.39094  Sterimol/B2: 2.72747  Sterimol/B3: 4.02665
  Sterimol/B4: 5.3639  Sterimol/L: 14.3014 
 
 Surface and Volume Properties
  Accessible surface: 455.126  Positive charged surface: 284.192  Negative charged surface: 170.934  Volume: 217.5
  Hydrophobic surface: 338.051  Hydrophilic surface: 117.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00722001
CHEMBRIDGE-ZINC02831263