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ACROSORGANICS-ZINC00158490

 MMsINC code: MMs00005808
Type: Ionized
Formula: C11H8NO3-
SMILES:   o1nc(-c2ccccc2)c(C(=O)[O-])c1C
InChI:   InChI=1/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.189 g/mol  logS: -2.96965  SlogP: 1.01352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429632  Sterimol/B1: 2.52129  Sterimol/B2: 3.35256  Sterimol/B3: 3.47653
  Sterimol/B4: 4.37472  Sterimol/L: 12.4836 
 
 Surface and Volume Properties
  Accessible surface: 388.871  Positive charged surface: 175.713  Negative charged surface: 213.158  Volume: 184.625
  Hydrophobic surface: 286.296  Hydrophilic surface: 102.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00005807
ACROSORGANICS-ZINC00158490