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PUBCHEM-ZINC06117918

 MMsINC code: MMs03546961
Type: Neutral
Formula: C14H11NO2
SMILES:   OC(=O)Cc1c2[nH]c3c(c2ccc1)cccc3
InChI:   InChI=1/C14H11NO2/c16-13(17)8-9-4-3-6-11-10-5-1-2-7-12(10)15-14(9)11/h1-7,15H,8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -3.55233  SlogP: 2.94817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484284  Sterimol/B1: 3.06624  Sterimol/B2: 3.16558  Sterimol/B3: 4.35231
  Sterimol/B4: 5.24181  Sterimol/L: 12.573 
 
 Surface and Volume Properties
  Accessible surface: 431.671  Positive charged surface: 230.867  Negative charged surface: 190.071  Volume: 214.75
  Hydrophobic surface: 326.302  Hydrophilic surface: 105.369
 
 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


MMs03546962
PUBCHEM-ZINC06117918