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PUBCHEM-ZINC01459484

 MMsINC code: MMs02808404
Type: Neutral
Formula: C19H22O3
SMILES:   O(C(C(O)=O)(C)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C19H22O3/c1-18(2,14-8-6-5-7-9-14)15-10-12-16(13-11-15)22-19(3,4)17(20)21/h5-13H,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -5.23234  SlogP: 4.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140419  Sterimol/B1: 2.44962  Sterimol/B2: 3.35864  Sterimol/B3: 4.48422
  Sterimol/B4: 7.2897  Sterimol/L: 13.7923 
 
 Surface and Volume Properties
  Accessible surface: 542.193  Positive charged surface: 329.987  Negative charged surface: 212.206  Volume: 302.625
  Hydrophobic surface: 398.28  Hydrophilic surface: 143.913
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02808405
PUBCHEM-ZINC01459484