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CHEMBRIDGE-ZINC04196973

 MMsINC code: MMs00765992
Type: Neutral
Formula: C22H23NO5
SMILES:   O1c2cc(OCC(=O)N3CC(CCC3)C)ccc2-c2c(cc(OC)cc2)C1=O
InChI:   InChI=1/C22H23NO5/c1-14-4-3-9-23(12-14)21(24)13-27-16-6-8-18-17-7-5-15(26-2)10-19(17)22(25)28-20(18)11-16/h5-8,10-11,14H,3-4,9,12-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.81482  SlogP: 3.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122563  Sterimol/B1: 2.57048  Sterimol/B2: 3.67257  Sterimol/B3: 4.91919
  Sterimol/B4: 4.97313  Sterimol/L: 21.6159 
 
 Surface and Volume Properties
  Accessible surface: 651.876  Positive charged surface: 433.061  Negative charged surface: 208.664  Volume: 360.375
  Hydrophobic surface: 515.887  Hydrophilic surface: 135.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.