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NCID-ZINC05853438

 MMsINC code: MMs02508295
Type: Neutral
Formula: C26H38O6
SMILES:   O1C23CC(=O)C(=C(C4OC(OC4C4(C(C2OC1(C)C)C(=C)C(O)CC4)C)(C)C)C
3(C)C)C
InChI:   InChI=1/C26H38O6/c1-13-15(27)10-11-25(9)18(13)20-26(32-24(7,8)30-20)12-16(28)14(2)17(22(26,3)4)19-21(25)31-23(5,6)29-19/h15,18-21,27H,1,10-12H2,2-9H3/t15-,18-,19-,20+,21-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.584 g/mol  logS: -4.09855  SlogP: 4.0593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.431397  Sterimol/B1: 2.47236  Sterimol/B2: 4.68727  Sterimol/B3: 7.14912
  Sterimol/B4: 7.83441  Sterimol/L: 13.7475 
 
 Surface and Volume Properties
  Accessible surface: 600.292  Positive charged surface: 393.206  Negative charged surface: 207.087  Volume: 429.625
  Hydrophobic surface: 395.875  Hydrophilic surface: 204.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.