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NCID-ZINC05409574

 MMsINC code: MMs02459677
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1CC(CC1NC(OC)=O)CO
InChI:   InChI=1/C8H15NO4/c1-13-8(12)9-6-2-5(4-10)3-7(6)11/h5-7,10-11H,2-4H2,1H3,(H,9,12)/t5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.06356  SlogP: -0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625708  Sterimol/B1: 2.83472  Sterimol/B2: 3.09579  Sterimol/B3: 3.15763
  Sterimol/B4: 4.78432  Sterimol/L: 13.9527 
 
 Surface and Volume Properties
  Accessible surface: 401.877  Positive charged surface: 331.471  Negative charged surface: 70.4057  Volume: 177.625
  Hydrophobic surface: 247.926  Hydrophilic surface: 153.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.