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PUBCHEM-ZINC05956211

 MMsINC code: MMs03459540
Type: Neutral
Formula: C22H29NO4
SMILES:   O(c1c(cc(cc1CC)CC(N)C(O)=O)CC)c1cc(C(C)C)c(O)cc1
InChI:   InChI=1/C22H29NO4/c1-5-15-9-14(11-19(23)22(25)26)10-16(6-2)21(15)27-17-7-8-20(24)18(12-17)13(3)4/h7-10,12-13,19,24H,5-6,11,23H2,1-4H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -5.07016  SlogP: 4.38701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880087  Sterimol/B1: 2.44199  Sterimol/B2: 2.66802  Sterimol/B3: 5.52398
  Sterimol/B4: 8.64282  Sterimol/L: 18.0149 
 
 Surface and Volume Properties
  Accessible surface: 657.924  Positive charged surface: 443.29  Negative charged surface: 214.634  Volume: 376.125
  Hydrophobic surface: 397.658  Hydrophilic surface: 260.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.