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COMGENEX-ZINC06705800

 MMsINC code: MMs01189256
Type: Tautomer
Formula: C27H27NO3
SMILES:   O(c1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)CC)c(ccc2)CC)c1ccccc1
InChI:   InChI=1/C27H27NO3/c1-3-19-10-9-15-23-25(18-28(4-2)27(19)23)24(17-26(29)30)20-11-8-14-22(16-20)31-21-12-6-5-7-13-21/h5-16,18,24H,3-4,17H2,1-2H3,(H,29,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -5.90965  SlogP: 6.88887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132299  Sterimol/B1: 4.26397  Sterimol/B2: 4.62353  Sterimol/B3: 5.76251
  Sterimol/B4: 7.77511  Sterimol/L: 18.5462 
 
 Surface and Volume Properties
  Accessible surface: 712.042  Positive charged surface: 427.819  Negative charged surface: 278.988  Volume: 416.75
  Hydrophobic surface: 579.869  Hydrophilic surface: 132.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01189255
COMGENEX-ZINC06705800