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PUBCHEM-ZINC05518065

 MMsINC code: MMs03295410
Type: Neutral
Formula: C17H11NO2
SMILES:   OC(=O)c1c2c(ccc1)ccc1c3c([nH]c12)cccc3
InChI:   InChI=1/C17H11NO2/c19-17(20)13-6-3-4-10-8-9-12-11-5-1-2-7-14(11)18-16(12)15(10)13/h1-9,18H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.28 g/mol  logS: -5.36874  SlogP: 4.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927177  Sterimol/B1: 2.59625  Sterimol/B2: 2.86512  Sterimol/B3: 4.42491
  Sterimol/B4: 6.02217  Sterimol/L: 13.7567 
 
 Surface and Volume Properties
  Accessible surface: 454.833  Positive charged surface: 217.09  Negative charged surface: 217.303  Volume: 243.625
  Hydrophobic surface: 371.004  Hydrophilic surface: 83.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03295411
PUBCHEM-ZINC05518065