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PUBCHEM-ZINC06030550

 MMsINC code: MMs03503061
Type: Neutral
Formula: C22H32O7
SMILES:   O1C2CC3C(C4C(O)C(OC)C(O)(C(CC1=O)C24C)C)(C)C(=O)C(OC)=CC3C
InChI:   InChI=1/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13+,14-,16+,17-,19+,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -2.52859  SlogP: 1.4564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161701  Sterimol/B1: 3.27178  Sterimol/B2: 3.42912  Sterimol/B3: 4.7068
  Sterimol/B4: 7.81337  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 581.31  Positive charged surface: 422.32  Negative charged surface: 158.989  Volume: 377.625
  Hydrophobic surface: 372.491  Hydrophilic surface: 208.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.