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PUBCHEM-ZINC01353308

 MMsINC code: MMs02798773
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H27NO4/c1-3-27-19-11-7-9-17(15-19)21(16-8-6-10-18(14-16)26-2)23-13-5-4-12-20(23)22(24)25/h6-11,14-15,20-21H,3-5,12-13H2,1-2H3,(H,24,25)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.20219  SlogP: 4.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166572  Sterimol/B1: 2.85272  Sterimol/B2: 4.78576  Sterimol/B3: 6.01838
  Sterimol/B4: 8.63914  Sterimol/L: 15.7791 
 
 Surface and Volume Properties
  Accessible surface: 639.264  Positive charged surface: 465.813  Negative charged surface: 173.451  Volume: 365.25
  Hydrophobic surface: 540.303  Hydrophilic surface: 98.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.