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CHEMBLOCK-ZINC03623664

 MMsINC code: MMs00538541
Type: Neutral
Formula: C22H27NO7
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C22H27NO7/c1-5-10-30-16-8-6-14(7-9-16)17(13-20(24)25)23-22(26)15-11-18(27-2)21(29-4)19(12-15)28-3/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.458 g/mol  logS: -3.90717  SlogP: 3.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053978  Sterimol/B1: 3.0379  Sterimol/B2: 3.70922  Sterimol/B3: 4.4653
  Sterimol/B4: 9.69136  Sterimol/L: 19.3668 
 
 Surface and Volume Properties
  Accessible surface: 730.851  Positive charged surface: 541.936  Negative charged surface: 188.915  Volume: 397.125
  Hydrophobic surface: 567.029  Hydrophilic surface: 163.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00538542
CHEMBLOCK-ZINC03623664