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CHEMBRIDGE-ZINC04003367

 MMsINC code: MMs00758382
Type: Neutral
Formula: C18H15NO2
SMILES:   O(C)c1ccc(cc1)\C=C\c1nc2c(cc1)cccc2O
InChI:   InChI=1/C18H15NO2/c1-21-16-11-6-13(7-12-16)5-9-15-10-8-14-3-2-4-17(20)18(14)19-15/h2-12,20H,1H3/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.06205  SlogP: 4.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00313067  Sterimol/B1: 2.35885  Sterimol/B2: 2.39077  Sterimol/B3: 4.07077
  Sterimol/B4: 4.98636  Sterimol/L: 18.3285 
 
 Surface and Volume Properties
  Accessible surface: 538.551  Positive charged surface: 322.489  Negative charged surface: 210.092  Volume: 277.25
  Hydrophobic surface: 462.429  Hydrophilic surface: 76.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00758383
CHEMBRIDGE-ZINC04003367