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PUBCHEM-ZINC02020208

 MMsINC code: MMs02855656
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(C(N)C(O)=O)CC
InChI:   InChI=1/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.39582  SlogP: -0.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148755  Sterimol/B1: 2.53072  Sterimol/B2: 3.09401  Sterimol/B3: 3.3425
  Sterimol/B4: 4.25839  Sterimol/L: 10.0269 
 
 Surface and Volume Properties
  Accessible surface: 307.727  Positive charged surface: 208.89  Negative charged surface: 98.8367  Volume: 124.375
  Hydrophobic surface: 109.556  Hydrophilic surface: 198.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02855657
PUBCHEM-ZINC02020208