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PUBCHEM-ZINC05134193

 MMsINC code: MMs03209130
Type: Neutral
Formula: C8H15NO3
SMILES:   OC1CN2C(C1CO)C(O)CC2
InChI:   InChI=1/C8H15NO3/c10-4-5-7(12)3-9-2-1-6(11)8(5)9/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: 0.54341  SlogP: -1.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238031  Sterimol/B1: 2.94731  Sterimol/B2: 3.19677  Sterimol/B3: 3.86917
  Sterimol/B4: 4.83636  Sterimol/L: 10.4069 
 
 Surface and Volume Properties
  Accessible surface: 359.257  Positive charged surface: 304.766  Negative charged surface: 54.4907  Volume: 166.5
  Hydrophobic surface: 222.077  Hydrophilic surface: 137.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03209131
PUBCHEM-ZINC05134193