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ENAMINE-ZINC03076355

 MMsINC code: MMs01289799
Type: Neutral
Formula: C18H17O3+
SMILES:   [o+]1c2c(cccc2)c(OCC)cc1-c1ccc(OC)cc1
InChI:   InChI=1/C18H17O3/c1-3-20-18-12-17(13-8-10-14(19-2)11-9-13)21-16-7-5-4-6-15(16)18/h4-12H,3H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.331 g/mol  logS: -5.92761  SlogP: 4.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096022  Sterimol/B1: 2.37573  Sterimol/B2: 2.38014  Sterimol/B3: 2.43114
  Sterimol/B4: 9.85329  Sterimol/L: 15.9263 
 
 Surface and Volume Properties
  Accessible surface: 539.452  Positive charged surface: 347.659  Negative charged surface: 180.14  Volume: 282
  Hydrophobic surface: 486.974  Hydrophilic surface: 52.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.