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FDA-ZINC03798734

 MMsINC code: MMs01725898
Type: Tautomer
Formula: C21H26O3
SMILES:   O(C)c1cc(C)c(\C=C\C(=C/C=C/C(=C/C(O)=O)/C)\C)c(C)c1C
InChI:   InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -7.07775  SlogP: 5.16706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496728  Sterimol/B1: 2.21926  Sterimol/B2: 2.66416  Sterimol/B3: 4.56142
  Sterimol/B4: 7.51199  Sterimol/L: 19.3484 
 
 Surface and Volume Properties
  Accessible surface: 641.72  Positive charged surface: 405.45  Negative charged surface: 236.27  Volume: 346.75
  Hydrophobic surface: 544.157  Hydrophilic surface: 97.563
 
 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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Parent related molecule:


MMs01725897
FDA-ZINC03798734