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NCID-ZINC02389622

 MMsINC code: MMs02380203
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(N(C1)C)C(O)=O
InChI:   InChI=1/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.36766  SlogP: -0.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174993  Sterimol/B1: 2.24657  Sterimol/B2: 2.67793  Sterimol/B3: 3.38369
  Sterimol/B4: 5.79202  Sterimol/L: 9.91647 
 
 Surface and Volume Properties
  Accessible surface: 321  Positive charged surface: 243.339  Negative charged surface: 77.6603  Volume: 136
  Hydrophobic surface: 178.327  Hydrophilic surface: 142.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.