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PUBCHEM-ZINC05762335

 MMsINC code: MMs03375696
Type: Neutral
Formula: C20H32O6
SMILES:   O1C2(C)C(O)(C3(C(C(O)C2O)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
InChI:   InChI=1/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.47 g/mol  logS: -2.72364  SlogP: 0.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208248  Sterimol/B1: 2.36909  Sterimol/B2: 4.05198  Sterimol/B3: 5.59981
  Sterimol/B4: 5.67801  Sterimol/L: 13.0822 
 
 Surface and Volume Properties
  Accessible surface: 522.733  Positive charged surface: 361.475  Negative charged surface: 161.258  Volume: 349.25
  Hydrophobic surface: 300.115  Hydrophilic surface: 222.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.