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PUBCHEM-ZINC05132309

 MMsINC code: MMs03207282
Type: Neutral
Formula: C24H28O2
SMILES:   OC(=O)c1ccc(cc1)/C(=C/c1cc2c(cc1)C(CCC2(C)C)(C)C)/C
InChI:   InChI=1/C24H28O2/c1-16(18-7-9-19(10-8-18)22(25)26)14-17-6-11-20-21(15-17)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)=130.558 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: 0.158299  Sterimol/B1: 2.24795  Sterimol/B2: 3.80985  Sterimol/B3: 4.47071
  Sterimol/B4: 9.27301  Sterimol/L: 13.438 
 
 Surface and Volume Properties
  Accessible surface: 604.646  Positive charged surface: 387.796  Negative charged surface: 216.85  Volume: 366.5
  Hydrophobic surface: 440.005  Hydrophilic surface: 164.641
 
 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


MMs03207283
PUBCHEM-ZINC05132309