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NCID-ZINC01629004

 MMsINC code: MMs02274663
Type: Neutral
Formula: C13H20N2O5
SMILES:   OC1CC(CCC1N1C=C(C)C(=O)NC1=O)(CO)CO
InChI:   InChI=1/C13H20N2O5/c1-8-5-15(12(20)14-11(8)19)9-2-3-13(6-16,7-17)4-10(9)18/h5,9-10,16-18H,2-4,6-7H2,1H3,(H,14,19,20)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -0.42143  SlogP: -0.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12471  Sterimol/B1: 2.43929  Sterimol/B2: 3.24586  Sterimol/B3: 4.86292
  Sterimol/B4: 5.24336  Sterimol/L: 14.446 
 
 Surface and Volume Properties
  Accessible surface: 477.349  Positive charged surface: 352.254  Negative charged surface: 125.095  Volume: 255.375
  Hydrophobic surface: 256.726  Hydrophilic surface: 220.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.