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IBS-ZINC02294005

 MMsINC code: MMs01825723
Type: Neutral
Formula: C14H11NO2
SMILES:   OC(=O)Cc1cc2c3c([nH]c2cc1)cccc3
InChI:   InChI=1/C14H11NO2/c16-14(17)8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/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)=40.9044 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: 0.0396979  Sterimol/B1: 2.46597  Sterimol/B2: 2.75612  Sterimol/B3: 3.43889
  Sterimol/B4: 6.6  Sterimol/L: 13.9589 
 
 Surface and Volume Properties
  Accessible surface: 435.577  Positive charged surface: 237.308  Negative charged surface: 187.412  Volume: 215.5
  Hydrophobic surface: 319.606  Hydrophilic surface: 115.971
 
 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


MMs01825724
IBS-ZINC02294005