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PUBCHEM-ZINC03833884

 MMsINC code: MMs03077514
Type: Neutral
Formula: C26H40O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)(CC)C)C)C=CC1C
InChI:   InChI=1/C26H40O5/c1-6-26(5,7-2)25(29)31-22-13-16(3)12-18-9-8-17(4)21(24(18)22)11-10-20-14-19(27)15-23(28)30-20/h8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3/t16-,17-,19-,20-,21-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.601 g/mol  logS: -4.94474  SlogP: 4.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164608  Sterimol/B1: 3.51923  Sterimol/B2: 5.47603  Sterimol/B3: 5.72292
  Sterimol/B4: 8.03255  Sterimol/L: 16.0665 
 
 Surface and Volume Properties
  Accessible surface: 715.777  Positive charged surface: 487.389  Negative charged surface: 228.388  Volume: 442.625
  Hydrophobic surface: 494.965  Hydrophilic surface: 220.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.