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PUBCHEM-ZINC00285531

 MMsINC code: MMs02650433
Type: Tautomer
Formula: C14H13NO2
SMILES:   O=C/1c2n(c3c(c2CC\C\1=C/O)cccc3)C
InChI:   InChI=1/C14H13NO2/c1-15-12-5-3-2-4-10(12)11-7-6-9(8-16)14(17)13(11)15/h2-5,8,16H,6-7H2,1H3/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -1.9831  SlogP: 3.10827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025277  Sterimol/B1: 1.969  Sterimol/B2: 2.84629  Sterimol/B3: 2.96896
  Sterimol/B4: 7.22061  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 430.039  Positive charged surface: 271.42  Negative charged surface: 153.059  Volume: 221.875
  Hydrophobic surface: 347.433  Hydrophilic surface: 82.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02650432
PUBCHEM-ZINC00285531