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IBS-ZINC02115167

 MMsINC code: MMs01788539
Type: Neutral
Formula: C24H28O5
SMILES:   O1c2cc(OCC=3C(CCC(O)=O)(C)C(CCC=3C)C(C)=C)ccc2C=CC1=O
InChI:   InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h6-8,10,13,19H,1,5,9,11-12,14H2,2-4H3,(H,25,26)/t19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.483 g/mol  logS: -6.40131  SlogP: 5.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200504  Sterimol/B1: 2.40994  Sterimol/B2: 2.49378  Sterimol/B3: 7.19535
  Sterimol/B4: 8.70422  Sterimol/L: 16.6854 
 
 Surface and Volume Properties
  Accessible surface: 643.47  Positive charged surface: 374.473  Negative charged surface: 268.998  Volume: 385.75
  Hydrophobic surface: 439.574  Hydrophilic surface: 203.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01788540
IBS-ZINC02115167