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PUBCHEM-ZINC05726218

 MMsINC code: MMs03360532
Type: Neutral
Formula: C22H25NO5
SMILES:   O1C2C(OC(OC2)c2ccccc2)CC(NC(=O)C)C1OCc1ccccc1
InChI:   InChI=1/C22H25NO5/c1-15(24)23-18-12-19-20(14-26-21(27-19)17-10-6-3-7-11-17)28-22(18)25-13-16-8-4-2-5-9-16/h2-11,18-22H,12-14H2,1H3,(H,23,24)/t18-,19+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -4.13774  SlogP: 3.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846749  Sterimol/B1: 2.30222  Sterimol/B2: 3.5127  Sterimol/B3: 3.74154
  Sterimol/B4: 10.4234  Sterimol/L: 17.0135 
 
 Surface and Volume Properties
  Accessible surface: 639.921  Positive charged surface: 401.533  Negative charged surface: 238.388  Volume: 369.125
  Hydrophobic surface: 550.938  Hydrophilic surface: 88.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.