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CHEMSTAR-ZINC04181821

 MMsINC code: MMs01110818
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(=O)CC(N)CO
InChI:   InChI=1/C4H9NO3/c5-3(2-6)1-4(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)=11.0286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 1.04288  SlogP: -1.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12071  Sterimol/B1: 2.50122  Sterimol/B2: 2.57378  Sterimol/B3: 3.09918
  Sterimol/B4: 4.1364  Sterimol/L: 10.3232 
 
 Surface and Volume Properties
  Accessible surface: 290.198  Positive charged surface: 211.469  Negative charged surface: 78.7285  Volume: 108.25
  Hydrophobic surface: 95.133  Hydrophilic surface: 195.065
 
 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.