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ASINEX-ZINC04900841

 MMsINC code: MMs00398969
Type: Neutral
Formula: C12H17NO4
SMILES:   o1cccc1C(OCC(=O)NC(CC)(C)C)=O
InChI:   InChI=1/C12H17NO4/c1-4-12(2,3)13-10(14)8-17-11(15)9-6-5-7-16-9/h5-7H,4,8H2,1-3H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=55.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -2.87415  SlogP: 1.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413116  Sterimol/B1: 3.62421  Sterimol/B2: 3.62473  Sterimol/B3: 3.91128
  Sterimol/B4: 4.03725  Sterimol/L: 16.8499 
 
 Surface and Volume Properties
  Accessible surface: 481.831  Positive charged surface: 292.451  Negative charged surface: 189.38  Volume: 233.5
  Hydrophobic surface: 338.898  Hydrophilic surface: 142.933
 
 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.