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PUBCHEM-ZINC02019612

 MMsINC code: MMs02855226
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(CCN)C(O)=O
InChI:   InChI=1/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.72303  SlogP: -1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135247  Sterimol/B1: 2.55461  Sterimol/B2: 2.73026  Sterimol/B3: 3.24098
  Sterimol/B4: 3.95951  Sterimol/L: 9.65379 
 
 Surface and Volume Properties
  Accessible surface: 290.075  Positive charged surface: 206.064  Negative charged surface: 84.0108  Volume: 109.5
  Hydrophobic surface: 86.8738  Hydrophilic surface: 203.2012
 
 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.