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IBS-ZINC00134858

 MMsINC code: MMs01730510
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)\C=C(\C=C\c1c2c([nH]c1)cccc2)/C
InChI:   InChI=1/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/b7-6+,10-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.29967  SlogP: 3.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00492102  Sterimol/B1: 1.969  Sterimol/B2: 2.06178  Sterimol/B3: 2.4873
  Sterimol/B4: 6.68976  Sterimol/L: 14.7115 
 
 Surface and Volume Properties
  Accessible surface: 450.647  Positive charged surface: 236.745  Negative charged surface: 208.331  Volume: 224.875
  Hydrophobic surface: 314.776  Hydrophilic surface: 135.871
 
 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


MMs01730511
IBS-ZINC00134858