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IBS-ZINC02148578

 MMsINC code: MMs01795456
Type: Neutral
Formula: C20H28O6
SMILES:   O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3O)(C)C
InChI:   InChI=1/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,15-,16+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.40416  SlogP: 0.3756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.375939  Sterimol/B1: 2.23461  Sterimol/B2: 4.04964  Sterimol/B3: 5.18871
  Sterimol/B4: 6.4607  Sterimol/L: 12.9147 
 
 Surface and Volume Properties
  Accessible surface: 503.483  Positive charged surface: 367.926  Negative charged surface: 135.557  Volume: 330
  Hydrophobic surface: 295.225  Hydrophilic surface: 208.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.