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NCID-ZINC05104955

 MMsINC code: MMs02441242
Type: Neutral
Formula: C11H17NO4
SMILES:   OC1C2CC(=O)CC1N(C(=O)C)C2C(O)C
InChI:   InChI=1/C11H17NO4/c1-5(13)10-8-3-7(15)4-9(11(8)16)12(10)6(2)14/h5,8-11,13,16H,3-4H2,1-2H3/t5-,8-,9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=106.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.26 g/mol  logS: -0.05581  SlogP: -0.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362226  Sterimol/B1: 3.43202  Sterimol/B2: 3.46515  Sterimol/B3: 4.73925
  Sterimol/B4: 5.29109  Sterimol/L: 10.1514 
 
 Surface and Volume Properties
  Accessible surface: 397.982  Positive charged surface: 270.287  Negative charged surface: 127.695  Volume: 210.5
  Hydrophobic surface: 233.347  Hydrophilic surface: 164.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.