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ASINEX-ZINC04943934

 MMsINC code: MMs00408498
Type: Ionized
Formula: C11H11N2O3-
SMILES:   Oc1cc2nc(n(c2cc1)CCC(=O)[O-])C
InChI:   InChI=1/C11H12N2O3/c1-7-12-9-6-8(14)2-3-10(9)13(7)5-4-11(15)16/h2-3,6,14H,4-5H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.17464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.22 g/mol  logS: -1.46714  SlogP: 0.45672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627945  Sterimol/B1: 2.49999  Sterimol/B2: 2.68214  Sterimol/B3: 3.23464
  Sterimol/B4: 6.63178  Sterimol/L: 12.8025 
 
 Surface and Volume Properties
  Accessible surface: 418.555  Positive charged surface: 225.806  Negative charged surface: 192.749  Volume: 201
  Hydrophobic surface: 246.923  Hydrophilic surface: 171.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00408497
ASINEX-ZINC04943934