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NCID-ZINC05121257

 MMsINC code: MMs02443480
Type: Neutral
Formula: C20H28O6
SMILES:   OC12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)CO)C2(C)C
InChI:   InChI=1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12-,13-,14-,16-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -1.02279  SlogP: -0.0699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188151  Sterimol/B1: 2.51303  Sterimol/B2: 2.77309  Sterimol/B3: 5.01108
  Sterimol/B4: 9.41761  Sterimol/L: 13.6267 
 
 Surface and Volume Properties
  Accessible surface: 548.777  Positive charged surface: 390.457  Negative charged surface: 158.32  Volume: 338.875
  Hydrophobic surface: 320.829  Hydrophilic surface: 227.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.