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PUBCHEM-ZINC06565789

 MMsINC code: MMs03800895
Type: Tautomer
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1/C(=N/CCO)/CC(CC=1O)c1ccccc1
InChI:   InChI=1/C24H26N2O5/c27-12-11-25-18-13-16(15-5-2-1-3-6-15)14-21(30)23(18)20(29)10-9-17-24-19(28)7-4-8-22(24)31-26-17/h1-3,5-6,16,27,30H,4,7-14H2/b25-18+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=105.013 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: 0.0781979  Sterimol/B1: 2.53974  Sterimol/B2: 2.8222  Sterimol/B3: 5.62045
  Sterimol/B4: 8.30846  Sterimol/L: 19.0841 
 
 Surface and Volume Properties
  Accessible surface: 711.748  Positive charged surface: 465.81  Negative charged surface: 245.939  Volume: 399.5
  Hydrophobic surface: 553.422  Hydrophilic surface: 158.326
 
 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:


MMs03800893
PUBCHEM-ZINC06565789