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PUBCHEM-ZINC06437811

 MMsINC code: MMs03728309
Type: Neutral
Formula: C22H28O7
SMILES:   O1C(O)C(=CC1=O)C(OC(=O)C)CC1(C2C3(C(=CCC2)C(OC3)=O)CCC1C)C
InChI:   InChI=1/C22H28O7/c1-12-7-8-22-11-27-20(26)15(22)5-4-6-17(22)21(12,3)10-16(28-13(2)23)14-9-18(24)29-19(14)25/h5,9,12,16-17,19,25H,4,6-8,10-11H2,1-3H3/t12-,16+,17-,19+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -5.08549  SlogP: 2.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245965  Sterimol/B1: 2.01084  Sterimol/B2: 3.67427  Sterimol/B3: 4.70342
  Sterimol/B4: 8.46901  Sterimol/L: 15.4351 
 
 Surface and Volume Properties
  Accessible surface: 572.863  Positive charged surface: 342.618  Negative charged surface: 230.245  Volume: 369.375
  Hydrophobic surface: 323.423  Hydrophilic surface: 249.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.