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PUBCHEM-ZINC05651213

 MMsINC code: MMs03337497
Type: Neutral
Formula: C22H36O7
SMILES:   O1C(CC)C(O)(\C=C\C(=O)C(C)C(OC2OCCCC2O)C(CC(C)C1=O)C)C
InChI:   InChI=1/C22H36O7/c1-6-18-22(5,26)10-9-16(23)15(4)19(13(2)12-14(3)20(25)28-18)29-21-17(24)8-7-11-27-21/h9-10,13-15,17-19,21,24,26H,6-8,11-12H2,1-5H3/b10-9+/t13-,14+,15+,17-,18-,19-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.523 g/mol  logS: -2.92691  SlogP: 2.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.331668  Sterimol/B1: 2.73876  Sterimol/B2: 3.67028  Sterimol/B3: 6.8982
  Sterimol/B4: 7.08116  Sterimol/L: 14.9789 
 
 Surface and Volume Properties
  Accessible surface: 612.107  Positive charged surface: 447.973  Negative charged surface: 164.133  Volume: 400.875
  Hydrophobic surface: 424.047  Hydrophilic surface: 188.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.