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MAYBRIDGE-ZINC04369567

 MMsINC code: MMs02171941
Type: Neutral
Formula: C28H38O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C\C(=C\c2ccccc2)\C(=O)CC1(CC3)C)C)C
InChI:   InChI=1/C28H38O2/c1-25-13-10-21-22-12-15-28(4,30)26(22,2)14-11-23(21)27(25,3)17-20(24(29)18-25)16-19-8-6-5-7-9-19/h5-9,16,21-23,30H,10-15,17-18H2,1-4H3/b20-16+/t21-,22-,23+,25+,26-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.61 g/mol  logS: -7.47058  SlogP: 6.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.323588  Sterimol/B1: 4.06529  Sterimol/B2: 4.14295  Sterimol/B3: 4.41454
  Sterimol/B4: 6.46944  Sterimol/L: 12.8011 
 
 Surface and Volume Properties
  Accessible surface: 578.954  Positive charged surface: 393.958  Negative charged surface: 184.996  Volume: 419.125
  Hydrophobic surface: 474.974  Hydrophilic surface: 103.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.