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IBS-ZINC00459075

 MMsINC code: MMs01736357
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C)c1cc(-c2n[nH]cc2C(=O)c2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C18H16N2O3/c1-11-4-3-5-12(8-11)18(22)15-10-19-20-17(15)14-9-13(23-2)6-7-16(14)21/h3-10,21H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.45126  SlogP: 3.33032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260261  Sterimol/B1: 3.45459  Sterimol/B2: 4.19333  Sterimol/B3: 4.54831
  Sterimol/B4: 8.96326  Sterimol/L: 12.2643 
 
 Surface and Volume Properties
  Accessible surface: 541.125  Positive charged surface: 339.128  Negative charged surface: 201.998  Volume: 294.625
  Hydrophobic surface: 390.053  Hydrophilic surface: 151.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.