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PUBCHEM-ZINC06494227

 MMsINC code: MMs03767103
Type: Neutral
Formula: C6H13NO3
SMILES:   OC1C(NCC1O)C(O)C
InChI:   InChI=1/C6H13NO3/c1-3(8)5-6(10)4(9)2-7-5/h3-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.77409  SlogP: -1.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171022  Sterimol/B1: 2.49324  Sterimol/B2: 2.80806  Sterimol/B3: 3.27794
  Sterimol/B4: 4.43043  Sterimol/L: 9.9239 
 
 Surface and Volume Properties
  Accessible surface: 324.194  Positive charged surface: 257.023  Negative charged surface: 67.1714  Volume: 140.375
  Hydrophobic surface: 160.003  Hydrophilic surface: 164.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.