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PUBCHEM-ZINC05497704

 MMsINC code: MMs03287073
Type: Neutral
Formula: C20H30O6
SMILES:   O1C2C(=C)C(C)(C(O)C2O)C2(CC(OC(=O)CC(C)C)C(=CC12)C)CO
InChI:   InChI=1/C20H30O6/c1-10(2)6-15(22)25-13-8-20(9-21)14(7-11(13)3)26-17-12(4)19(20,5)18(24)16(17)23/h7,10,13-14,16-18,21,23-24H,4,6,8-9H2,1-3,5H3/t13-,14+,16-,17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.35932  SlogP: 1.3383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133238  Sterimol/B1: 2.32924  Sterimol/B2: 3.70307  Sterimol/B3: 4.58789
  Sterimol/B4: 7.68965  Sterimol/L: 15.7677 
 
 Surface and Volume Properties
  Accessible surface: 584.029  Positive charged surface: 423.742  Negative charged surface: 160.287  Volume: 353.125
  Hydrophobic surface: 363.338  Hydrophilic surface: 220.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.