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OTAVA-ZINC01795644

 MMsINC code: MMs02563990
Type: Neutral
Formula: C22H29O3+
SMILES:   [o+]1c(cc(cc1C(C)(C)C)\C=C\c1cc(OC)c(O)cc1)C(C)(C)C
InChI:   InChI=1/C22H28O3/c1-21(2,3)19-13-16(14-20(25-19)22(4,5)6)9-8-15-10-11-17(23)18(12-15)24-7/h8-14H,1-7H3/p+1/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.471 g/mol  logS: -5.65779  SlogP: 6.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464132  Sterimol/B1: 2.31993  Sterimol/B2: 2.36988  Sterimol/B3: 4.90216
  Sterimol/B4: 8.50137  Sterimol/L: 16.6673 
 
 Surface and Volume Properties
  Accessible surface: 641.983  Positive charged surface: 437.299  Negative charged surface: 204.684  Volume: 362.125
  Hydrophobic surface: 486.751  Hydrophilic surface: 155.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02563991
OTAVA-ZINC01795644