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ENAMINE-ZINC05262743

 MMsINC code: MMs01604091
Type: Neutral
Formula: C22H27NO5
SMILES:   O(CC)c1cc(ccc1OC)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C22H27NO5/c1-4-9-18(16-10-7-6-8-11-16)23-21(24)15-28-22(25)17-12-13-19(26-3)20(14-17)27-5-2/h6-8,10-14,18H,4-5,9,15H2,1-3H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.17925  SlogP: 4.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549687  Sterimol/B1: 2.17564  Sterimol/B2: 2.37023  Sterimol/B3: 6.54723
  Sterimol/B4: 8.29941  Sterimol/L: 19.908 
 
 Surface and Volume Properties
  Accessible surface: 723.483  Positive charged surface: 495.834  Negative charged surface: 227.649  Volume: 383.125
  Hydrophobic surface: 598.243  Hydrophilic surface: 125.24
 
 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.