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NCID-ZINC05328246

 MMsINC code: MMs02451418
Type: Neutral
Formula: C18H13NO3
SMILES:   O1C(=O)/C(/N=C1\C=C/c1ccccc1)=C/c1ccccc1O
InChI:   InChI=1/C18H13NO3/c20-16-9-5-4-8-14(16)12-15-18(21)22-17(19-15)11-10-13-6-2-1-3-7-13/h1-12,20H/b11-10-,15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.306 g/mol  logS: -5.20088  SlogP: 3.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753103  Sterimol/B1: 2.52452  Sterimol/B2: 3.13452  Sterimol/B3: 4.09694
  Sterimol/B4: 7.32396  Sterimol/L: 14.035 
 
 Surface and Volume Properties
  Accessible surface: 520.018  Positive charged surface: 294.661  Negative charged surface: 225.356  Volume: 276.25
  Hydrophobic surface: 425.704  Hydrophilic surface: 94.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.