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ENAMINE-ZINC05017549

 MMsINC code: MMs01575267
Type: Neutral
Formula: C22H23NO5
SMILES:   O1CCOc2c1cc(cc2)CC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C22H23NO5/c24-21(23-18-7-3-5-16-4-1-2-6-17(16)18)14-28-22(25)13-15-8-9-19-20(12-15)27-11-10-26-19/h1-2,4,6,8-9,12,18H,3,5,7,10-11,13-14H2,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.91901  SlogP: 2.83274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241123  Sterimol/B1: 2.45956  Sterimol/B2: 2.72458  Sterimol/B3: 4.12581
  Sterimol/B4: 7.41479  Sterimol/L: 20.6626 
 
 Surface and Volume Properties
  Accessible surface: 673.594  Positive charged surface: 466.856  Negative charged surface: 206.738  Volume: 360.25
  Hydrophobic surface: 578.776  Hydrophilic surface: 94.818
 
 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.