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PUBCHEM-ZINC06523718

 MMsINC code: MMs03781782
Type: Neutral
Formula: C14H11NO3
SMILES:   OC1=CC=C2N(c3c(cccc3)C(O)=C2C1=O)C
InChI:   InChI=1/C14H11NO3/c1-15-9-5-3-2-4-8(9)13(17)12-10(15)6-7-11(16)14(12)18/h2-7,16-17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -2.85564  SlogP: 2.314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00700963  Sterimol/B1: 1.969  Sterimol/B2: 2.09762  Sterimol/B3: 2.51267
  Sterimol/B4: 7.40863  Sterimol/L: 13.0282 
 
 Surface and Volume Properties
  Accessible surface: 409.138  Positive charged surface: 253.383  Negative charged surface: 155.754  Volume: 218.5
  Hydrophobic surface: 291.521  Hydrophilic surface: 117.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.