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CHEMBRIDGE-ZINC04840223

 MMsINC code: MMs00797652
Type: Neutral
Formula: C22H26N2O6
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O
InChI:   InChI=1/C22H26N2O6/c1-27-19-12-17(22(26)29-3)18(13-20(19)28-2)23-21(25)16-6-4-15(5-7-16)14-24-8-10-30-11-9-24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -4.00029  SlogP: 2.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469714  Sterimol/B1: 4.15301  Sterimol/B2: 4.35804  Sterimol/B3: 6.65981
  Sterimol/B4: 6.69562  Sterimol/L: 20.7503 
 
 Surface and Volume Properties
  Accessible surface: 707.49  Positive charged surface: 576.809  Negative charged surface: 130.682  Volume: 390.875
  Hydrophobic surface: 613.432  Hydrophilic surface: 94.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00797653
CHEMBRIDGE-ZINC04840223