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NCID-ZINC05887878

 MMsINC code: MMs02510144
Type: Neutral
Formula: C29H42O3
SMILES:   OC1CC\C(=C/CCC2(C(c3ccc(C1)cc3C(O)=O)CCC2C(\C=C/C(C)C)C)C)\C
InChI:   InChI=1/C29H42O3/c1-19(2)8-10-21(4)26-14-15-27-24-13-11-22(18-25(24)28(31)32)17-23(30)12-9-20(3)7-6-16-29(26,27)5/h7-8,10-11,13,18-19,21,23,26-27,30H,6,9,12,14-17H2,1-5H3,(H,31,32)/b10-8-,20-7+/t21-,23-,26+,27+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.652 g/mol  logS: -8.85777  SlogP: 7.15667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197852  Sterimol/B1: 2.3273  Sterimol/B2: 3.74918  Sterimol/B3: 6.3159
  Sterimol/B4: 7.63114  Sterimol/L: 16.6948 
 
 Surface and Volume Properties
  Accessible surface: 648.695  Positive charged surface: 459.221  Negative charged surface: 189.474  Volume: 459.625
  Hydrophobic surface: 491.918  Hydrophilic surface: 156.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02510145
NCID-ZINC05887878