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IBS-ZINC02139050

 MMsINC code: MMs01794491
Type: Neutral
Formula: C22H28O5
SMILES:   O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17+,18-,19+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.58878  SlogP: 4.02487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646084  Sterimol/B1: 2.58445  Sterimol/B2: 3.34437  Sterimol/B3: 5.29213
  Sterimol/B4: 5.42627  Sterimol/L: 20.6153 
 
 Surface and Volume Properties
  Accessible surface: 621.072  Positive charged surface: 425.256  Negative charged surface: 195.816  Volume: 357.75
  Hydrophobic surface: 433.085  Hydrophilic surface: 187.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01794492
IBS-ZINC02139050