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ASINEX-ZINC06674402

 MMsINC code: MMs00441966
Type: Neutral
Formula: C13H14N2O4
SMILES:   o1nc(nc1CCCC(O)=O)-c1ccccc1OC
InChI:   InChI=1/C13H14N2O4/c1-18-10-6-3-2-5-9(10)13-14-11(19-15-13)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -3.34867  SlogP: 2.15247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046792  Sterimol/B1: 2.55391  Sterimol/B2: 3.43926  Sterimol/B3: 3.68302
  Sterimol/B4: 7.415  Sterimol/L: 15.8765 
 
 Surface and Volume Properties
  Accessible surface: 506.44  Positive charged surface: 337.224  Negative charged surface: 169.216  Volume: 240.375
  Hydrophobic surface: 362.249  Hydrophilic surface: 144.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00441967
ASINEX-ZINC06674402