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NANOSIN-ZINC01513370

 MMsINC code: MMs02197768
Type: Neutral
Formula: C21H16N2O4
SMILES:   O1C(=N\C(=C\c2ccccc2OC)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C21H16N2O4/c1-13-18(19(23-27-13)14-8-4-3-5-9-14)20-22-16(21(24)26-20)12-15-10-6-7-11-17(15)25-2/h3-12H,1-2H3/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.369 g/mol  logS: -6.46231  SlogP: 4.00312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183161  Sterimol/B1: 2.15717  Sterimol/B2: 4.76005  Sterimol/B3: 5.71137
  Sterimol/B4: 9.96146  Sterimol/L: 14.8852 
 
 Surface and Volume Properties
  Accessible surface: 622.668  Positive charged surface: 342.172  Negative charged surface: 280.495  Volume: 334.875
  Hydrophobic surface: 527.929  Hydrophilic surface: 94.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.