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ACROSORGANICS-ZINC02042820

 MMsINC code: MMs00012774
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(=O)C(N)(CO)C
InChI:   InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.59759  SlogP: -1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408453  Sterimol/B1: 2.07054  Sterimol/B2: 2.79983  Sterimol/B3: 3.94435
  Sterimol/B4: 4.81058  Sterimol/L: 9.02704 
 
 Surface and Volume Properties
  Accessible surface: 283.695  Positive charged surface: 198.842  Negative charged surface: 84.8539  Volume: 108.25
  Hydrophobic surface: 85.8707  Hydrophilic surface: 197.8243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.