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PUBCHEM-ZINC00689639

 MMsINC code: MMs02728114
Type: Neutral
Formula: C22H32O6
SMILES:   OC1C23C(CC(O)C1C(=C)C2=O)C1(C(CC3O)C(CCC1)(COC(=O)C)C)C
InChI:   InChI=1/C22H32O6/c1-11-17-13(24)8-15-21(4)7-5-6-20(3,10-28-12(2)23)14(21)9-16(25)22(15,18(11)26)19(17)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,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)=230.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -3.19001  SlogP: 1.61  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244651  Sterimol/B1: 3.36942  Sterimol/B2: 4.01018  Sterimol/B3: 5.18523
  Sterimol/B4: 6.43941  Sterimol/L: 14.576 
 
 Surface and Volume Properties
  Accessible surface: 576.445  Positive charged surface: 394.777  Negative charged surface: 181.668  Volume: 363.25
  Hydrophobic surface: 350.9  Hydrophilic surface: 225.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.