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NCID-ZINC01700278

 MMsINC code: MMs02330030
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)=33.0262 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: 0.177712  Sterimol/B1: 2.23539  Sterimol/B2: 2.6397  Sterimol/B3: 3.02584
  Sterimol/B4: 6.15208  Sterimol/L: 8.61132 
 
 Surface and Volume Properties
  Accessible surface: 312.504  Positive charged surface: 234.107  Negative charged surface: 78.3971  Volume: 127.625
  Hydrophobic surface: 149.628  Hydrophilic surface: 162.876
 
 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.