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PUBCHEM-ZINC05806825

 MMsINC code: MMs03392702
Type: Tautomer
Formula: C21H27NO4
SMILES:   OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1/C(/NCc1ccccc1)=C\CC
InChI:   InChI=1/C21H27NO4/c1-5-9-15(22-13-14-10-7-6-8-11-14)17-16(23)12-21(2,3)18(19(17)24)20(25)26-4/h6-11,18,22-23H,5,12-13H2,1-4H3/b15-9+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=105.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -4.16779  SlogP: 3.9368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118388  Sterimol/B1: 2.20085  Sterimol/B2: 2.72109  Sterimol/B3: 5.13434
  Sterimol/B4: 10.9175  Sterimol/L: 15.5085 
 
 Surface and Volume Properties
  Accessible surface: 632.632  Positive charged surface: 426.014  Negative charged surface: 206.618  Volume: 358.625
  Hydrophobic surface: 498.026  Hydrophilic surface: 134.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03392701
PUBCHEM-ZINC05806825