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PUBCHEM-ZINC05767567

 MMsINC code: MMs03380280
Type: Neutral
Formula: C17H22O7
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(OC(=O)C)C3(CO)C2(CC1O)C
InChI:   InChI=1/C17H22O7/c1-8-4-11-16(6-18,14(12(8)21)23-9(2)19)15(3)5-10(20)13(24-11)17(15)7-22-17/h4,10-11,13-14,18,20H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.356 g/mol  logS: -1.76651  SlogP: -0.2669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.369149  Sterimol/B1: 1.969  Sterimol/B2: 3.78521  Sterimol/B3: 4.68457
  Sterimol/B4: 8.94032  Sterimol/L: 12.1324 
 
 Surface and Volume Properties
  Accessible surface: 494.439  Positive charged surface: 321.878  Negative charged surface: 172.561  Volume: 296.125
  Hydrophobic surface: 324.807  Hydrophilic surface: 169.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.