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IBS-ZINC02120383

 MMsINC code: MMs01790054
Type: Neutral
Formula: C23H26O5
SMILES:   O1c2cc(OCC3C=CCC(C(C)=C)C3(CCC(O)=O)C)ccc2C=CC1=O
InChI:   InChI=1/C23H26O5/c1-15(2)19-6-4-5-17(23(19,3)12-11-21(24)25)14-27-18-9-7-16-8-10-22(26)28-20(16)13-18/h4-5,7-10,13,17,19H,1,6,11-12,14H2,2-3H3,(H,24,25)/t17-,19+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.456 g/mol  logS: -5.62243  SlogP: 4.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100105  Sterimol/B1: 2.66783  Sterimol/B2: 3.77911  Sterimol/B3: 5.20058
  Sterimol/B4: 7.9056  Sterimol/L: 17.7531 
 
 Surface and Volume Properties
  Accessible surface: 625.598  Positive charged surface: 353.611  Negative charged surface: 271.987  Volume: 369.625
  Hydrophobic surface: 396.576  Hydrophilic surface: 229.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01790055
IBS-ZINC02120383