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CHEMDIV-ZINC06873228

 MMsINC code: MMs01050275
Type: Neutral
Formula: C17H14N2O4
SMILES:   o1nc(cc1C(=O)Nc1cc(ccc1O)C)-c1ccccc1O
InChI:   InChI=1/C17H14N2O4/c1-10-6-7-15(21)13(8-10)18-17(22)16-9-12(19-23-16)11-4-2-3-5-14(11)20/h2-9,20-21H,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.29934  SlogP: 3.31352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126949  Sterimol/B1: 2.20474  Sterimol/B2: 2.52122  Sterimol/B3: 2.99031
  Sterimol/B4: 7.01151  Sterimol/L: 17.732 
 
 Surface and Volume Properties
  Accessible surface: 548.058  Positive charged surface: 316.022  Negative charged surface: 232.037  Volume: 281.375
  Hydrophobic surface: 395.017  Hydrophilic surface: 153.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.