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CHEMBLOCK-ZINC04342615

 MMsINC code: MMs00547519
Type: Ionized
Formula: C11H9N2O3-
SMILES:   O(C)c1ccccc1-c1n[nH]cc1C(=O)[O-]
InChI:   InChI=1/C11H10N2O3/c1-16-9-5-3-2-4-7(9)10-8(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.204 g/mol  logS: -2.49633  SlogP: 0.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13144  Sterimol/B1: 2.21879  Sterimol/B2: 2.53787  Sterimol/B3: 4.31469
  Sterimol/B4: 7.0368  Sterimol/L: 11.4826 
 
 Surface and Volume Properties
  Accessible surface: 391.044  Positive charged surface: 218.053  Negative charged surface: 172.99  Volume: 196
  Hydrophobic surface: 229.282  Hydrophilic surface: 161.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00547518
CHEMBLOCK-ZINC04342615