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NCID-ZINC01581513

 MMsINC code: MMs02238834
Type: Neutral
Formula: C19H22O3
SMILES:   O1CC(CCC1CCc1ccc(O)cc1)c1ccc(O)cc1
InChI:   InChI=1/C19H22O3/c20-17-7-1-14(2-8-17)3-11-19-12-6-16(13-22-19)15-4-9-18(21)10-5-15/h1-2,4-5,7-10,16,19-21H,3,6,11-13H2/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -3.29673  SlogP: 3.99317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708205  Sterimol/B1: 2.89943  Sterimol/B2: 4.10475  Sterimol/B3: 4.16295
  Sterimol/B4: 6.40385  Sterimol/L: 15.4341 
 
 Surface and Volume Properties
  Accessible surface: 550.616  Positive charged surface: 357.691  Negative charged surface: 192.925  Volume: 302.125
  Hydrophobic surface: 433.097  Hydrophilic surface: 117.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.