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ENAMINE-ZINC03465092

 MMsINC code: MMs01459184
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1ccc(OCCCC)cc1)C
InChI:   InChI=1/C22H25NO6/c1-3-4-11-26-18-8-6-17(7-9-18)22(25)29-15(2)21(24)23-13-16-5-10-19-20(12-16)28-14-27-19/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -5.08397  SlogP: 3.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025117  Sterimol/B1: 2.48291  Sterimol/B2: 3.85614  Sterimol/B3: 4.28403
  Sterimol/B4: 6.89217  Sterimol/L: 24.7159 
 
 Surface and Volume Properties
  Accessible surface: 735.107  Positive charged surface: 486.561  Negative charged surface: 248.547  Volume: 383.375
  Hydrophobic surface: 554.602  Hydrophilic surface: 180.505
 
 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.