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PUBCHEM-ZINC05247504

 MMsINC code: MMs03227539
Type: Neutral
Formula: C22H36O7
SMILES:   OC12C3C(C4(CCC(O)CC4(O)CC3)CO)C(O)CC1(C)C(CC2)C(OCC)=O
InChI:   InChI=1/C22H36O7/c1-3-29-18(26)15-6-9-22(28)14-5-8-21(27)10-13(24)4-7-20(21,12-23)17(14)16(25)11-19(15,22)2/h13-17,23-25,27-28H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,19+,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.523 g/mol  logS: -1.66087  SlogP: 0.7423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156452  Sterimol/B1: 2.1366  Sterimol/B2: 3.54005  Sterimol/B3: 5.14883
  Sterimol/B4: 7.62405  Sterimol/L: 16.1907 
 
 Surface and Volume Properties
  Accessible surface: 605.74  Positive charged surface: 474.751  Negative charged surface: 130.988  Volume: 387
  Hydrophobic surface: 381.043  Hydrophilic surface: 224.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.