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CHEMBLOCK-ZINC03626636

 MMsINC code: MMs00538907
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1ccccc1C
InChI:   InChI=1/C22H27NO4/c1-15-7-5-6-8-19(15)27-14-20(24)23-18(13-21(25)26)16-9-11-17(12-10-16)22(2,3)4/h5-12,18H,13-14H2,1-4H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.43354  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106368  Sterimol/B1: 2.18512  Sterimol/B2: 3.25671  Sterimol/B3: 6.47519
  Sterimol/B4: 9.95462  Sterimol/L: 17.4963 
 
 Surface and Volume Properties
  Accessible surface: 675.641  Positive charged surface: 426.152  Negative charged surface: 249.489  Volume: 373
  Hydrophobic surface: 498.29  Hydrophilic surface: 177.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00538908
CHEMBLOCK-ZINC03626636