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LOPAC-ZINC04475360

 MMsINC code: MMs02126447
Type: Neutral
Formula: C24H28O2
SMILES:   OC(=O)c1ccc(cc1)\C=C(\C)/c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -8.49598  SlogP: 6.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601946  Sterimol/B1: 2.34079  Sterimol/B2: 4.40008  Sterimol/B3: 4.90808
  Sterimol/B4: 5.386  Sterimol/L: 18.1183 
 
 Surface and Volume Properties
  Accessible surface: 622.197  Positive charged surface: 390.512  Negative charged surface: 231.685  Volume: 368.375
  Hydrophobic surface: 456.617  Hydrophilic surface: 165.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02126448
LOPAC-ZINC04475360