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PUBCHEM-ZINC06308671

 MMsINC code: MMs03669328
Type: Neutral
Formula: C13H17NO4
SMILES:   o1nc2c(c1CCC(OC)=O)C(=O)CC(C2)(C)C
InChI:   InChI=1/C13H17NO4/c1-13(2)6-8-12(9(15)7-13)10(18-14-8)4-5-11(16)17-3/h4-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=52.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.2651  SlogP: 1.93524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760224  Sterimol/B1: 2.39921  Sterimol/B2: 2.56018  Sterimol/B3: 4.77748
  Sterimol/B4: 5.66086  Sterimol/L: 14.8269 
 
 Surface and Volume Properties
  Accessible surface: 467.526  Positive charged surface: 316.605  Negative charged surface: 150.921  Volume: 237.25
  Hydrophobic surface: 332.811  Hydrophilic surface: 134.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.