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PUBCHEM-ZINC05295760

 MMsINC code: MMs03234538
Type: Neutral
Formula: C11H13NO4
SMILES:   o1ncc2c1CC(C)(C)C(C(OC)=O)C2=O
InChI:   InChI=1/C11H13NO4/c1-11(2)4-7-6(5-12-16-7)9(13)8(11)10(14)15-3/h5,8H,4H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -2.06979  SlogP: 1.22877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295257  Sterimol/B1: 2.02588  Sterimol/B2: 3.20715  Sterimol/B3: 4.42243
  Sterimol/B4: 7.90265  Sterimol/L: 10.4665 
 
 Surface and Volume Properties
  Accessible surface: 400.501  Positive charged surface: 266.577  Negative charged surface: 133.924  Volume: 200.5
  Hydrophobic surface: 285.361  Hydrophilic surface: 115.14
 
 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.