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PUBCHEM-ZINC06308039

 MMsINC code: MMs03668949
Type: Tautomer
Formula: C20H26N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCO)/CC(CC1=O)(C)C
InChI:   InChI=1/C20H26N2O5/c1-20(2)10-13(21-8-9-23)18(16(26)11-20)15(25)7-6-12-19-14(24)4-3-5-17(19)27-22-12/h18,23H,3-11H2,1-2H3/b21-13+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=82.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -2.61414  SlogP: 2.13384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0584895  Sterimol/B1: 3.00338  Sterimol/B2: 3.70241  Sterimol/B3: 4.49845
  Sterimol/B4: 6.46743  Sterimol/L: 17.424 
 
 Surface and Volume Properties
  Accessible surface: 637.25  Positive charged surface: 422.263  Negative charged surface: 214.987  Volume: 353.75
  Hydrophobic surface: 439.161  Hydrophilic surface: 198.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03668948
PUBCHEM-ZINC06308039