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PUBCHEM-ZINC05037503

 MMsINC code: MMs03191327
Type: Neutral
Formula: C22H32O6
SMILES:   O1CC12CCCC1C2(COC(=O)C)C(O)CC(C)C1(CCC1=CC(OC1)=O)C
InChI:   InChI=1/C22H32O6/c1-14-9-18(24)22(13-27-15(2)23)17(5-4-7-21(22)12-28-21)20(14,3)8-6-16-10-19(25)26-11-16/h10,14,17-18,24H,4-9,11-13H2,1-3H3/t14-,17-,18+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.492 g/mol  logS: -4.63199  SlogP: 2.7754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170505  Sterimol/B1: 2.1795  Sterimol/B2: 4.18754  Sterimol/B3: 4.37069
  Sterimol/B4: 8.44551  Sterimol/L: 17.1143 
 
 Surface and Volume Properties
  Accessible surface: 608.415  Positive charged surface: 388.027  Negative charged surface: 220.389  Volume: 376.75
  Hydrophobic surface: 404.861  Hydrophilic surface: 203.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.