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CHEMBLOCK-ZINC04580850

 MMsINC code: MMs00559327
Type: Neutral
Formula: C22H27NO7
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C22H27NO7/c1-13(2)30-16-8-6-14(7-9-16)17(12-20(24)25)23-22(26)15-10-18(27-3)21(29-5)19(11-15)28-4/h6-11,13,17H,12H2,1-5H3,(H,23,26)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.458 g/mol  logS: -4.03261  SlogP: 3.5409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600008  Sterimol/B1: 2.49931  Sterimol/B2: 3.15682  Sterimol/B3: 5.01045
  Sterimol/B4: 9.42437  Sterimol/L: 18.3958 
 
 Surface and Volume Properties
  Accessible surface: 719.779  Positive charged surface: 524.966  Negative charged surface: 194.813  Volume: 395.625
  Hydrophobic surface: 538.12  Hydrophilic surface: 181.659
 
 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


MMs00559328
CHEMBLOCK-ZINC04580850