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PUBCHEM-ZINC06032303

 MMsINC code: MMs03505015
Type: Neutral
Formula: C20H26O7
SMILES:   O1CC(O)C2(CCC3C(=CC4OC(=O)C5(C4C34CCC5(OC4)O)C)C12O)C
InChI:   InChI=1/C20H26O7/c1-16-4-3-10-11(20(16,24)25-8-13(16)21)7-12-14-17(2,15(22)27-12)19(23)6-5-18(10,14)9-26-19/h7,10,12-14,21,23-24H,3-6,8-9H2,1-2H3/t10-,12-,13-,14-,16+,17+,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.421 g/mol  logS: -2.33732  SlogP: 0.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15675  Sterimol/B1: 2.08048  Sterimol/B2: 4.32089  Sterimol/B3: 4.36642
  Sterimol/B4: 5.83576  Sterimol/L: 14.6334 
 
 Surface and Volume Properties
  Accessible surface: 519.254  Positive charged surface: 363.732  Negative charged surface: 155.522  Volume: 327.75
  Hydrophobic surface: 288.63  Hydrophilic surface: 230.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.