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PUBCHEM-ZINC02045313

 MMsINC code: MMs02864648
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(=O)C(N(C)C)CO
InChI:   InChI=1/C5H11NO3/c1-6(2)4(3-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.71827  SlogP: -1.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163336  Sterimol/B1: 2.24054  Sterimol/B2: 2.86261  Sterimol/B3: 2.93687
  Sterimol/B4: 6.16589  Sterimol/L: 8.92721 
 
 Surface and Volume Properties
  Accessible surface: 305.683  Positive charged surface: 249.752  Negative charged surface: 55.9312  Volume: 128
  Hydrophobic surface: 178.533  Hydrophilic surface: 127.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.