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NCID-ZINC01562973

 MMsINC code: MMs02224808
Type: Neutral
Formula: C8H13NO4
SMILES:   OCC(CC(NC(=O)C)C=O)C=O
InChI:   InChI=1/C8H13NO4/c1-6(13)9-8(5-12)2-7(3-10)4-11/h3,5,7-8,11H,2,4H2,1H3,(H,9,13)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.40872  SlogP: -1.1125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106634  Sterimol/B1: 2.49247  Sterimol/B2: 2.71705  Sterimol/B3: 3.31592
  Sterimol/B4: 6.35745  Sterimol/L: 11.4709 
 
 Surface and Volume Properties
  Accessible surface: 375.357  Positive charged surface: 250.933  Negative charged surface: 124.424  Volume: 175.625
  Hydrophobic surface: 204.669  Hydrophilic surface: 170.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.