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PUBCHEM-ZINC05132312

 MMsINC code: MMs03207286
Type: Neutral
Formula: C24H28O2
SMILES:   OC(=O)c1cc(ccc1)\C=C(/C)\c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H28O2/c1-16(13-17-7-6-8-19(14-17)22(25)26)18-9-10-20-21(15-18)24(4,5)12-11-23(20,2)3/h6-10,13-15H,11-12H2,1-5H3,(H,25,26)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.222 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: 0.191729  Sterimol/B1: 2.06087  Sterimol/B2: 3.08812  Sterimol/B3: 5.64436
  Sterimol/B4: 9.11036  Sterimol/L: 14.5569 
 
 Surface and Volume Properties
  Accessible surface: 592.336  Positive charged surface: 379.071  Negative charged surface: 213.265  Volume: 365.625
  Hydrophobic surface: 430.272  Hydrophilic surface: 162.064
 
 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


MMs03207287
PUBCHEM-ZINC05132312