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NCID-ZINC01720004

 MMsINC code: MMs02345009
Type: Neutral
Formula: C18H15NO2
SMILES:   o1nc-2c(CCc3c-2cccc3)c1-c1ccc(OC)cc1
InChI:   InChI=1/C18H15NO2/c1-20-14-9-6-13(7-10-14)18-16-11-8-12-4-2-3-5-15(12)17(16)19-21-18/h2-7,9-10H,8,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.40432  SlogP: 4.11574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363059  Sterimol/B1: 2.84295  Sterimol/B2: 3.71278  Sterimol/B3: 3.95685
  Sterimol/B4: 4.36788  Sterimol/L: 17.3405 
 
 Surface and Volume Properties
  Accessible surface: 510.779  Positive charged surface: 320.465  Negative charged surface: 190.314  Volume: 272.25
  Hydrophobic surface: 469.002  Hydrophilic surface: 41.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.