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PUBCHEM-ZINC05765444

 MMsINC code: MMs03379011
Type: Neutral
Formula: C26H34O5
SMILES:   O1C(C2CC(O)C3(C4C(CCC3C2(C=CC1=O)C)(C)C(CC4=O)c1ccoc1)C)(C)C
InChI:   InChI=1/C26H34O5/c1-23(2)19-13-20(28)26(5)18(25(19,4)10-7-21(29)31-23)6-9-24(3)16(12-17(27)22(24)26)15-8-11-30-14-15/h7-8,10-11,14,16,18-20,22,28H,6,9,12-13H2,1-5H3/t16-,18-,19+,20-,22+,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.553 g/mol  logS: -5.35032  SlogP: 4.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192624  Sterimol/B1: 3.25409  Sterimol/B2: 3.5415  Sterimol/B3: 4.79242
  Sterimol/B4: 6.52258  Sterimol/L: 14.8669 
 
 Surface and Volume Properties
  Accessible surface: 585.742  Positive charged surface: 347.86  Negative charged surface: 237.882  Volume: 406.375
  Hydrophobic surface: 399.243  Hydrophilic surface: 186.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.