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PUBCHEM-ZINC06308034

 MMsINC code: MMs03668941
Type: Tautomer
Formula: C21H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CC=C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O4/c1-4-10-22-14-11-21(2,3)12-17(26)19(14)16(25)9-8-13-20-15(24)6-5-7-18(20)27-23-13/h4,19H,1,5-12H2,2-3H3/b22-14+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=76.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.31291  SlogP: 3.32754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619687  Sterimol/B1: 2.83872  Sterimol/B2: 3.11705  Sterimol/B3: 4.80009
  Sterimol/B4: 8.35647  Sterimol/L: 16.234 
 
 Surface and Volume Properties
  Accessible surface: 646.481  Positive charged surface: 405.003  Negative charged surface: 241.478  Volume: 359.875
  Hydrophobic surface: 447.351  Hydrophilic surface: 199.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03668940
PUBCHEM-ZINC06308034