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NCID-ZINC04097892

 MMsINC code: MMs02382650
Type: Neutral
Formula: C20H26O6
SMILES:   O1CC23C(C(C)(C)C(O)CC2OC(=O)C24C3CCC(C2)C(=C)C4=O)C1O
InChI:   InChI=1/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -2.72873  SlogP: 1.1954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215779  Sterimol/B1: 2.81708  Sterimol/B2: 4.51558  Sterimol/B3: 5.06046
  Sterimol/B4: 5.54803  Sterimol/L: 13.6145 
 
 Surface and Volume Properties
  Accessible surface: 511.209  Positive charged surface: 327.42  Negative charged surface: 183.789  Volume: 323.125
  Hydrophobic surface: 283.578  Hydrophilic surface: 227.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.