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PUBCHEM-ZINC06399067

 MMsINC code: MMs03707211
Type: Neutral
Formula: C22H22N2O5
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1C(=O)CCCC=1Nc1ccccc1O
InChI:   InChI=1/C22H22N2O5/c25-16-7-2-1-5-13(16)23-14-6-3-8-17(26)21(14)19(28)12-11-15-22-18(27)9-4-10-20(22)29-24-15/h1-2,5,7,23,25H,3-4,6,8-12H2

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Potential Energy
Epot(MMFF94)=110.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -3.41345  SlogP: 3.52004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125743  Sterimol/B1: 2.55369  Sterimol/B2: 3.67195  Sterimol/B3: 6.14257
  Sterimol/B4: 7.62227  Sterimol/L: 15.7987 
 
 Surface and Volume Properties
  Accessible surface: 643.235  Positive charged surface: 408.424  Negative charged surface: 234.811  Volume: 360.125
  Hydrophobic surface: 487.783  Hydrophilic surface: 155.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.