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PUBCHEM-ZINC05247505

 MMsINC code: MMs03227540
Type: Neutral
Formula: C22H34O8
SMILES:   OC12CC(=O)CC(O)C1(C1C(CC2)C2(O)CCC(C(OCC)=O)C2(CC1O)C)CO
InChI:   InChI=1/C22H34O8/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/h13-17,23,25-26,28-29H,3-11H2,1-2H3/t13-,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)=197.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.506 g/mol  logS: -1.15075  SlogP: -0.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163946  Sterimol/B1: 2.60305  Sterimol/B2: 3.59197  Sterimol/B3: 4.98187
  Sterimol/B4: 7.47408  Sterimol/L: 15.5617 
 
 Surface and Volume Properties
  Accessible surface: 603.061  Positive charged surface: 455.902  Negative charged surface: 147.159  Volume: 387.75
  Hydrophobic surface: 363.702  Hydrophilic surface: 239.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.