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ASINEX-ZINC00077964

 MMsINC code: MMs00070540
Type: Neutral
Formula: C12H17NO4
SMILES:   o1cccc1C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C12H17NO4/c1-8(2)7-9(12(15)16-3)13-11(14)10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -3.25017  SlogP: 1.5971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14008  Sterimol/B1: 2.5075  Sterimol/B2: 2.57201  Sterimol/B3: 4.32958
  Sterimol/B4: 8.78229  Sterimol/L: 12.8223 
 
 Surface and Volume Properties
  Accessible surface: 488.439  Positive charged surface: 311.391  Negative charged surface: 177.048  Volume: 233.625
  Hydrophobic surface: 372.914  Hydrophilic surface: 115.525
 
 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: no related molecules available.