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ENAMINE-ZINC06790001

 MMsINC code: MMs01699213
Type: Neutral
Formula: C22H27NO5
SMILES:   O1CCCOc2c1cc(cc2)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChI:   InChI=1/C22H27NO5/c1-14(2)21(15-6-7-19-20(12-15)28-9-5-8-27-19)23-22(24)16-10-17(25-3)13-18(11-16)26-4/h6-7,10-14,21H,5,8-9H2,1-4H3,(H,23,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -4.58179  SlogP: 4.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493534  Sterimol/B1: 2.13309  Sterimol/B2: 2.36291  Sterimol/B3: 4.74263
  Sterimol/B4: 8.92275  Sterimol/L: 19.4027 
 
 Surface and Volume Properties
  Accessible surface: 666.897  Positive charged surface: 495.61  Negative charged surface: 171.287  Volume: 374.5
  Hydrophobic surface: 569.377  Hydrophilic surface: 97.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.