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PUBCHEM-ZINC02046113

 MMsINC code: MMs02864873
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CC(O)C)C(=O)N
InChI:   InChI=1/C4H9NO3/c1-3(6)2-8-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.93564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: -0.07059  SlogP: -0.5375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150172  Sterimol/B1: 2.213  Sterimol/B2: 2.55822  Sterimol/B3: 3.92169
  Sterimol/B4: 4.22883  Sterimol/L: 9.58494 
 
 Surface and Volume Properties
  Accessible surface: 299.914  Positive charged surface: 217.778  Negative charged surface: 82.1362  Volume: 110.5
  Hydrophobic surface: 109.343  Hydrophilic surface: 190.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.