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IBS-ZINC02134496

 MMsINC code: MMs01793649
Type: Neutral
Formula: C22H28O3
SMILES:   O1c2c(ccc(OC\C=C(\CCC=C(C)C)/C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C22H28O3/c1-6-18-14-21(23)25-22-17(5)20(11-10-19(18)22)24-13-12-16(4)9-7-8-15(2)3/h8,10-12,14H,6-7,9,13H2,1-5H3/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -6.83836  SlogP: 5.77892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368323  Sterimol/B1: 2.43096  Sterimol/B2: 3.38126  Sterimol/B3: 4.01792
  Sterimol/B4: 7.27623  Sterimol/L: 19.9028 
 
 Surface and Volume Properties
  Accessible surface: 676.507  Positive charged surface: 436.754  Negative charged surface: 239.753  Volume: 361.625
  Hydrophobic surface: 561.996  Hydrophilic surface: 114.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.