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NCID-ZINC05641699

 MMsINC code: MMs02482436
Type: Neutral
Formula: C26H30O7
SMILES:   O1C(C2(C(=CC1=O)C1(C(C34C(CC1=O)C(OC3CC(OC4)=O)(C)C)CC2)C)C)
c1ccoc1
InChI:   InChI=1/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3/t15-,16-,19-,22+,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.519 g/mol  logS: -4.66233  SlogP: 4.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.708278  Sterimol/B1: 2.86104  Sterimol/B2: 4.53738  Sterimol/B3: 6.81704
  Sterimol/B4: 7.89658  Sterimol/L: 11.3688 
 
 Surface and Volume Properties
  Accessible surface: 543.523  Positive charged surface: 302.992  Negative charged surface: 240.532  Volume: 405.875
  Hydrophobic surface: 343.444  Hydrophilic surface: 200.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.