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PUBCHEM-ZINC05132290

 MMsINC code: MMs03207260
Type: Neutral
Formula: C22H24O2
SMILES:   OC(=O)c1ccc(cc1)\C=C(/C)\c1cc2c(CCCC2(C)C)cc1
InChI:   InChI=1/C22H24O2/c1-15(13-16-6-8-18(9-7-16)21(23)24)19-11-10-17-5-4-12-22(2,3)20(17)14-19/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)/b15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.432 g/mol  logS: -7.46554  SlogP: 5.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172637  Sterimol/B1: 2.22671  Sterimol/B2: 4.15404  Sterimol/B3: 4.54488
  Sterimol/B4: 9.38971  Sterimol/L: 13.8736 
 
 Surface and Volume Properties
  Accessible surface: 565.66  Positive charged surface: 367.943  Negative charged surface: 197.716  Volume: 331.375
  Hydrophobic surface: 435.765  Hydrophilic surface: 129.895
 
 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


MMs03207261
PUBCHEM-ZINC05132290