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IBS-ZINC00537528

 MMsINC code: MMs01749977
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1ccccc1-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C17H16N2O3/c1-10-16(13-5-3-4-6-15(13)22-2)17(19-18-10)12-8-7-11(20)9-14(12)21/h3-9,20-21H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.28235  SlogP: 3.47192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28312  Sterimol/B1: 3.17655  Sterimol/B2: 4.1259  Sterimol/B3: 5.73091
  Sterimol/B4: 7.64778  Sterimol/L: 11.7415 
 
 Surface and Volume Properties
  Accessible surface: 516.593  Positive charged surface: 352.769  Negative charged surface: 163.824  Volume: 282.25
  Hydrophobic surface: 364.416  Hydrophilic surface: 152.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.