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PUBCHEM-ZINC05752044

 MMsINC code: MMs03371298
Type: Neutral
Formula: C21H30O2
SMILES:   Oc1ccc(O)cc1CC1(C2CCC=C(C)C2(CCC1C)C)C
InChI:   InChI=1/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -6.48131  SlogP: 5.43907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421953  Sterimol/B1: 2.21178  Sterimol/B2: 4.13222  Sterimol/B3: 4.34609
  Sterimol/B4: 8.16799  Sterimol/L: 12.4055 
 
 Surface and Volume Properties
  Accessible surface: 513.847  Positive charged surface: 346.635  Negative charged surface: 167.212  Volume: 328.5
  Hydrophobic surface: 386.922  Hydrophilic surface: 126.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.