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PUBCHEM-ZINC06391009

 MMsINC code: MMs03702731
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C(CC)C)/CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-3-12(2)21-13-6-4-7-15(23)19(13)17(25)11-10-14-20-16(24)8-5-9-18(20)26-22-14/h12,19H,3-11H2,1-2H3/b21-13+/t12-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=62.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.64243  SlogP: 3.30394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613808  Sterimol/B1: 2.30811  Sterimol/B2: 4.90948  Sterimol/B3: 4.95852
  Sterimol/B4: 5.26517  Sterimol/L: 17.6699 
 
 Surface and Volume Properties
  Accessible surface: 622.878  Positive charged surface: 407.665  Negative charged surface: 215.213  Volume: 349.875
  Hydrophobic surface: 473.598  Hydrophilic surface: 149.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03702730
PUBCHEM-ZINC06391009