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NCID-ZINC01576346

 MMsINC code: MMs02234917
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)(C)c1ccc(cc1)-c1ccccc1)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C22H27NO4/c1-5-15(2)19(20(24)25)23-21(26)27-22(3,4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-15,19H,5H2,1-4H3,(H,23,26)(H,24,25)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.93044  SlogP: 5.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755955  Sterimol/B1: 2.31951  Sterimol/B2: 2.49143  Sterimol/B3: 6.26636
  Sterimol/B4: 7.33379  Sterimol/L: 18.9564 
 
 Surface and Volume Properties
  Accessible surface: 665.426  Positive charged surface: 381.573  Negative charged surface: 273.074  Volume: 371.875
  Hydrophobic surface: 494.327  Hydrophilic surface: 171.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02234918
NCID-ZINC01576346