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PUBCHEM-ZINC06565780

 MMsINC code: MMs03800860
Type: Tautomer
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CC\C(=N/CCO)\C=1C(=O)CCCC=1O
InChI:   InChI=1/C24H26N2O5/c27-12-11-25-17(23-19(28)7-4-8-20(23)29)9-10-18-24-21(30)13-16(14-22(24)31-26-18)15-5-2-1-3-6-15/h1-3,5-6,16,27-28H,4,7-14H2/b25-17+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=123.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -3.18752  SlogP: 3.51824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039397  Sterimol/B1: 3.48407  Sterimol/B2: 4.10446  Sterimol/B3: 4.86573
  Sterimol/B4: 6.75765  Sterimol/L: 20.146 
 
 Surface and Volume Properties
  Accessible surface: 690.287  Positive charged surface: 458.991  Negative charged surface: 231.297  Volume: 399.125
  Hydrophobic surface: 539.579  Hydrophilic surface: 150.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03800858
PUBCHEM-ZINC06565780