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CHEMDIV-ZINC00378875

 MMsINC code: MMs00849778
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)-c1ccccc1O
InChI:   InChI=1/C17H16N2O3/c1-21-16-8-7-11(9-17(16)22-2)13-10-14(19-18-13)12-5-3-4-6-15(12)20/h3-10,20H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.35009  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170709  Sterimol/B1: 2.01938  Sterimol/B2: 2.61377  Sterimol/B3: 3.05624
  Sterimol/B4: 7.54894  Sterimol/L: 16.9673 
 
 Surface and Volume Properties
  Accessible surface: 550.501  Positive charged surface: 372.304  Negative charged surface: 178.196  Volume: 282.5
  Hydrophobic surface: 437.549  Hydrophilic surface: 112.952
 
 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.