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ASINEX-ZINC06674402

 MMsINC code: MMs00441967
Type: Ionized
Formula: C13H13N2O4-
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)/p-1

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Potential Energy
Epot(MMFF94)=42.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.257 g/mol  logS: -3.60912  SlogP: 0.81777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274932  Sterimol/B1: 2.56257  Sterimol/B2: 3.25773  Sterimol/B3: 3.4367
  Sterimol/B4: 7.37823  Sterimol/L: 15.9537 
 
 Surface and Volume Properties
  Accessible surface: 503.59  Positive charged surface: 312.82  Negative charged surface: 190.77  Volume: 239.5
  Hydrophobic surface: 355.867  Hydrophilic surface: 147.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00441966
ASINEX-ZINC06674402