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NCID-ZINC01700276

 MMsINC code: MMs02330028
Type: Neutral
Formula: C5H11NO3
SMILES:   O(C(C(N)C(O)=O)C)C
InChI:   InChI=1/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=36.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.25241  SlogP: -0.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292443  Sterimol/B1: 2.33068  Sterimol/B2: 2.36433  Sterimol/B3: 3.63633
  Sterimol/B4: 5.17929  Sterimol/L: 8.41294 
 
 Surface and Volume Properties
  Accessible surface: 310.712  Positive charged surface: 227.121  Negative charged surface: 83.5913  Volume: 128.875
  Hydrophobic surface: 150.601  Hydrophilic surface: 160.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.