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IBS-ZINC01778001

 MMsINC code: MMs01774308
Type: Neutral
Formula: C14H20N2O4
SMILES:   Oc1c(\C=N\CCOC(=O)C(C)C)c(cnc1C)CO
InChI:   InChI=1/C14H20N2O4/c1-9(2)14(19)20-5-4-15-7-12-11(8-17)6-16-10(3)13(12)18/h6-7,9,17-18H,4-5,8H2,1-3H3/b15-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -0.76915  SlogP: 1.47242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679262  Sterimol/B1: 2.0959  Sterimol/B2: 3.54034  Sterimol/B3: 4.0073
  Sterimol/B4: 8.17082  Sterimol/L: 15.0843 
 
 Surface and Volume Properties
  Accessible surface: 557.21  Positive charged surface: 432.781  Negative charged surface: 124.429  Volume: 275.75
  Hydrophobic surface: 382.351  Hydrophilic surface: 174.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.