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NCID-ZINC04097470

 MMsINC code: MMs02382610
Type: Neutral
Formula: C29H42O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC1
CCCC1
InChI:   InChI=1/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.649 g/mol  logS: -6.22867  SlogP: 4.3029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394589  Sterimol/B1: 2.18017  Sterimol/B2: 3.95412  Sterimol/B3: 5.41591
  Sterimol/B4: 7.41757  Sterimol/L: 22.3634 
 
 Surface and Volume Properties
  Accessible surface: 759.785  Positive charged surface: 544.105  Negative charged surface: 215.68  Volume: 476
  Hydrophobic surface: 577.972  Hydrophilic surface: 181.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.