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PUBCHEM-ZINC05247538

 MMsINC code: MMs03227560
Type: Neutral
Formula: C22H36O8
SMILES:   OC12CC(O)CC(O)C1(C1C(CC2)C2(O)CCC(C(OCC)=O)C2(CC1O)C)CO
InChI:   InChI=1/C22H36O8/c1-3-30-18(27)14-5-7-22(29)13-4-6-20(28)9-12(24)8-16(26)21(20,11-23)17(13)15(25)10-19(14,22)2/h12-17,23-26,28-29H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17-,19+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.522 g/mol  logS: -1.25656  SlogP: -0.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106159  Sterimol/B1: 3.14341  Sterimol/B2: 4.49793  Sterimol/B3: 4.81288
  Sterimol/B4: 4.91299  Sterimol/L: 18.2925 
 
 Surface and Volume Properties
  Accessible surface: 619.279  Positive charged surface: 489.832  Negative charged surface: 129.447  Volume: 395.75
  Hydrophobic surface: 366.91  Hydrophilic surface: 252.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.