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KEYORGANICS-ZINC01395531

 MMsINC code: MMs02102813
Type: Neutral
Formula: C13H17NO3
SMILES:   O(NC(=O)C(C)(C)C)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO3/c1-9-5-7-10(8-6-9)11(15)17-14-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=84.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -3.13769  SlogP: 2.22912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378401  Sterimol/B1: 3.13058  Sterimol/B2: 3.62169  Sterimol/B3: 3.62694
  Sterimol/B4: 4.60045  Sterimol/L: 15.6102 
 
 Surface and Volume Properties
  Accessible surface: 485.968  Positive charged surface: 283.198  Negative charged surface: 202.77  Volume: 235.125
  Hydrophobic surface: 357.986  Hydrophilic surface: 127.982
 
 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.