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ASINEX-ZINC00287421

 MMsINC code: MMs00109375
Type: Neutral
Formula: C12H15NO4
SMILES:   o1nc(c2c1CC(C)(C)C(C(OC)=O)C2=O)C
InChI:   InChI=1/C12H15NO4/c1-6-8-7(17-13-6)5-12(2,3)9(10(8)14)11(15)16-4/h9H,5H2,1-4H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.38318  SlogP: 1.53719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245748  Sterimol/B1: 3.52254  Sterimol/B2: 4.20074  Sterimol/B3: 5.30595
  Sterimol/B4: 5.50721  Sterimol/L: 10.9786 
 
 Surface and Volume Properties
  Accessible surface: 430.125  Positive charged surface: 280.381  Negative charged surface: 149.744  Volume: 219
  Hydrophobic surface: 323.9  Hydrophilic surface: 106.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.