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PUBCHEM-ZINC05767523

 MMsINC code: MMs03380252
Type: Neutral
Formula: C20H30O6
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)CC(C)C)CC3(CO)C2(CC1O)C
InChI:   InChI=1/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,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)=150.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.86914  SlogP: 1.5803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134106  Sterimol/B1: 2.34282  Sterimol/B2: 4.40453  Sterimol/B3: 4.48405
  Sterimol/B4: 7.48645  Sterimol/L: 15.6763 
 
 Surface and Volume Properties
  Accessible surface: 570.978  Positive charged surface: 400.931  Negative charged surface: 170.047  Volume: 349.75
  Hydrophobic surface: 390.572  Hydrophilic surface: 180.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.