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PUBCHEM-ZINC06425569

 MMsINC code: MMs03725072
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(C(=O)NCCCO)C
InChI:   InChI=1/C6H13NO3/c1-5(9)6(10)7-3-2-4-8/h5,8-9H,2-4H2,1H3,(H,7,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.11299  SlogP: -1.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551285  Sterimol/B1: 2.23323  Sterimol/B2: 2.54965  Sterimol/B3: 3.34991
  Sterimol/B4: 4.62982  Sterimol/L: 12.6588 
 
 Surface and Volume Properties
  Accessible surface: 359.803  Positive charged surface: 267.345  Negative charged surface: 92.458  Volume: 146.375
  Hydrophobic surface: 190.053  Hydrophilic surface: 169.75
 
 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.