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PUBCHEM-ZINC06230521

 MMsINC code: MMs03625460
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H25NO4/c1-25-17-11-9-15(10-12-17)20(16-6-5-7-18(14-16)26-2)22-13-4-3-8-19(22)21(23)24/h5-7,9-12,14,19-20H,3-4,8,13H2,1-2H3,(H,23,24)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.87498  SlogP: 3.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174596  Sterimol/B1: 2.22589  Sterimol/B2: 3.94004  Sterimol/B3: 4.87972
  Sterimol/B4: 9.75624  Sterimol/L: 15.134 
 
 Surface and Volume Properties
  Accessible surface: 601.302  Positive charged surface: 450.22  Negative charged surface: 151.081  Volume: 348.25
  Hydrophobic surface: 523.396  Hydrophilic surface: 77.906
 
 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.