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NCID-ZINC04805133

 MMsINC code: MMs02408983
Type: Neutral
Formula: C27H40O6
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)CC(OC)C(OC)=O)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C27H40O6/c1-16(28)33-18-10-12-26(2)17(14-18)6-7-19-20-8-9-22(27(20,3)13-11-21(19)26)23(29)15-24(31-4)25(30)32-5/h6,18-22,24H,7-15H2,1-5H3/t18-,19-,20-,21-,22+,24-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.611 g/mol  logS: -6.2117  SlogP: 4.6443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722392  Sterimol/B1: 3.70953  Sterimol/B2: 4.4761  Sterimol/B3: 4.88545
  Sterimol/B4: 6.66993  Sterimol/L: 21.8383 
 
 Surface and Volume Properties
  Accessible surface: 740.601  Positive charged surface: 556.561  Negative charged surface: 184.039  Volume: 456.75
  Hydrophobic surface: 608.764  Hydrophilic surface: 131.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.