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PUBCHEM-ZINC05762192

 MMsINC code: MMs03375537
Type: Neutral
Formula: C24H26O3
SMILES:   OC(=O)c1ccc(cc1)\C=C\C(=O)c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.469 g/mol  logS: -7.87003  SlogP: 5.6299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328745  Sterimol/B1: 2.17751  Sterimol/B2: 2.74028  Sterimol/B3: 5.00443
  Sterimol/B4: 6.87369  Sterimol/L: 18.8461 
 
 Surface and Volume Properties
  Accessible surface: 645.313  Positive charged surface: 366.259  Negative charged surface: 279.054  Volume: 369.25
  Hydrophobic surface: 444.135  Hydrophilic surface: 201.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03375538
PUBCHEM-ZINC05762192