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PUBCHEM-ZINC02069824

 MMsINC code: MMs02869201
Type: Neutral
Formula: C22H27NO4
SMILES:   Oc1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1C(OCC)=O
InChI:   InChI=1/C22H27NO4/c1-5-27-22(26)19-13-18(10-11-20(19)24)23-21(25)15(4)17-8-6-16(7-9-17)12-14(2)3/h6-11,13-15,24H,5,12H2,1-4H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.98468  SlogP: 4.50957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580163  Sterimol/B1: 2.55105  Sterimol/B2: 3.20059  Sterimol/B3: 4.4134
  Sterimol/B4: 10.3067  Sterimol/L: 18.1043 
 
 Surface and Volume Properties
  Accessible surface: 693.476  Positive charged surface: 465.543  Negative charged surface: 227.933  Volume: 374.375
  Hydrophobic surface: 504.213  Hydrophilic surface: 189.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.