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PUBCHEM-ZINC01101751

 MMsINC code: MMs02770368
Type: Neutral
Formula: C22H25NO4
SMILES:   Oc1ccccc1\C=C\1/C(C(OC)=O)=C(N(CCC=2CCCCC=2)C/1=O)C
InChI:   InChI=1/C22H25NO4/c1-15-20(22(26)27-2)18(14-17-10-6-7-11-19(17)24)21(25)23(15)13-12-16-8-4-3-5-9-16/h6-8,10-11,14,24H,3-5,9,12-13H2,1-2H3/b18-14-

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Potential Energy
Epot(MMFF94)=95.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.69116  SlogP: 3.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479663  Sterimol/B1: 2.87378  Sterimol/B2: 2.93059  Sterimol/B3: 4.17965
  Sterimol/B4: 10.0172  Sterimol/L: 16.2779 
 
 Surface and Volume Properties
  Accessible surface: 648.194  Positive charged surface: 454.178  Negative charged surface: 194.017  Volume: 364.375
  Hydrophobic surface: 544.108  Hydrophilic surface: 104.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.