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ACROSORGANICS-ZINC02567781

 MMsINC code: MMs00014478
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(CC(=O)N)CO
InChI:   InChI=1/C4H9NO3/c5-4(8)1-3(7)2-6/h3,6-7H,1-2H2,(H2,5,8)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.65406  SlogP: -1.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108325  Sterimol/B1: 2.44109  Sterimol/B2: 2.64245  Sterimol/B3: 2.9353
  Sterimol/B4: 3.80822  Sterimol/L: 10.3553 
 
 Surface and Volume Properties
  Accessible surface: 292.926  Positive charged surface: 214.457  Negative charged surface: 78.469  Volume: 109.875
  Hydrophobic surface: 92.791  Hydrophilic surface: 200.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.