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ENAMINE-ZINC06789996

 MMsINC code: MMs01699209
Type: Neutral
Formula: C22H27NO4
SMILES:   O1CCCOc2c1cc(cc2)C(NC(=O)Cc1ccc(OC)cc1)C(C)C
InChI:   InChI=1/C22H27NO4/c1-15(2)22(17-7-10-19-20(14-17)27-12-4-11-26-19)23-21(24)13-16-5-8-18(25-3)9-6-16/h5-10,14-15,22H,4,11-13H2,1-3H3,(H,23,24)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.59288  SlogP: 4.00797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655368  Sterimol/B1: 2.47129  Sterimol/B2: 3.97616  Sterimol/B3: 4.26314
  Sterimol/B4: 6.79458  Sterimol/L: 20.3239 
 
 Surface and Volume Properties
  Accessible surface: 650.505  Positive charged surface: 480.073  Negative charged surface: 170.432  Volume: 368.375
  Hydrophobic surface: 566.227  Hydrophilic surface: 84.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.