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NCID-ZINC04915346

 MMsINC code: MMs02415695
Type: Neutral
Formula: C26H36O6
SMILES:   O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1OC(=O)C)C
InChI:   InChI=1/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18-,19-,20-,21+,23-,24+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.568 g/mol  logS: -5.27118  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182035  Sterimol/B1: 2.33855  Sterimol/B2: 3.84304  Sterimol/B3: 5.15432
  Sterimol/B4: 9.81222  Sterimol/L: 15.683 
 
 Surface and Volume Properties
  Accessible surface: 652.74  Positive charged surface: 423.132  Negative charged surface: 229.608  Volume: 420.375
  Hydrophobic surface: 454.529  Hydrophilic surface: 198.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.