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NCID-ZINC04683360

 MMsINC code: MMs02392978
Type: Neutral
Formula: C28H42O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C(C(
C)C)CC
InChI:   InChI=1/C28H42O6/c1-6-19(16(2)3)25(32)34-15-23(31)28(33)12-10-21-20-8-7-17-13-18(29)9-11-26(17,4)24(20)22(30)14-27(21,28)5/h13,16,19-22,24,30,33H,6-12,14-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.638 g/mol  logS: -5.50204  SlogP: 4.0147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608417  Sterimol/B1: 2.87302  Sterimol/B2: 3.46138  Sterimol/B3: 5.40855
  Sterimol/B4: 7.01013  Sterimol/L: 20.2738 
 
 Surface and Volume Properties
  Accessible surface: 722.908  Positive charged surface: 504.23  Negative charged surface: 218.678  Volume: 467.875
  Hydrophobic surface: 512.02  Hydrophilic surface: 210.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.