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TIMTEC-ZINC05222624

 MMsINC code: MMs03947866
Type: Neutral
Formula: C24H30O4
SMILES:   O1c2cc(OCC3C4(C(CCC3=C)C(C)(C)C(O)CC4)C)ccc2C=CC1=O
InChI:   InChI=1/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -5.87959  SlogP: 4.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668303  Sterimol/B1: 2.45465  Sterimol/B2: 2.76699  Sterimol/B3: 5.16631
  Sterimol/B4: 6.28924  Sterimol/L: 18.4781 
 
 Surface and Volume Properties
  Accessible surface: 622.692  Positive charged surface: 388.122  Negative charged surface: 234.57  Volume: 380.125
  Hydrophobic surface: 441.736  Hydrophilic surface: 180.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.