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NCID-ZINC04805130

 MMsINC code: MMs02408982
Type: Neutral
Formula: C26H40O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(=O)CCC(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H40O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h17-22H,5-15H2,1-4H3/t17-,18-,19-,20-,21-,22+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.601 g/mol  logS: -6.98667  SlogP: 5.0993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505033  Sterimol/B1: 3.276  Sterimol/B2: 3.50798  Sterimol/B3: 3.92964
  Sterimol/B4: 8.01565  Sterimol/L: 21.5358 
 
 Surface and Volume Properties
  Accessible surface: 707.166  Positive charged surface: 523.375  Negative charged surface: 183.791  Volume: 434.125
  Hydrophobic surface: 575.919  Hydrophilic surface: 131.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.