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PUBCHEM-ZINC05332726

 MMsINC code: MMs03242506
Type: Neutral
Formula: C22H24O4
SMILES:   O(C(=O)C1C(C(O)=O)C(CCC1c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H24O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h3-12,17-20H,2,13-14H2,1H3,(H,23,24)/t17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.43 g/mol  logS: -4.42186  SlogP: 4.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142224  Sterimol/B1: 2.32374  Sterimol/B2: 3.73493  Sterimol/B3: 4.01258
  Sterimol/B4: 8.80119  Sterimol/L: 16.273 
 
 Surface and Volume Properties
  Accessible surface: 589.409  Positive charged surface: 373.848  Negative charged surface: 215.561  Volume: 344
  Hydrophobic surface: 493.588  Hydrophilic surface: 95.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03242507
PUBCHEM-ZINC05332726