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CHEMDIV-ZINC04008360

 MMsINC code: MMs00922668
Type: Neutral
Formula: C19H26O3
SMILES:   o1cccc1C(OCC1C(C)C(C)C(=CC1C=C(C)C)C)=O
InChI:   InChI=1/C19H26O3/c1-12(2)9-16-10-13(3)14(4)15(5)17(16)11-22-19(20)18-7-6-8-21-18/h6-10,14-17H,11H2,1-5H3/t14-,15+,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -5.54756  SlogP: 4.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163794  Sterimol/B1: 2.10972  Sterimol/B2: 3.61755  Sterimol/B3: 5.19653
  Sterimol/B4: 7.92304  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 569.128  Positive charged surface: 351.134  Negative charged surface: 217.994  Volume: 319.375
  Hydrophobic surface: 472.019  Hydrophilic surface: 97.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.