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COMBIBLOCK-ZINC04369346

 MMsINC code: MMs01120467
Type: Ionized
Formula: C9H6NO3-
SMILES:   O=C1Nc2cc(ccc2C1)C(=O)[O-]
InChI:   InChI=1/C9H7NO3/c11-8-4-5-1-2-6(9(12)13)3-7(5)10-8/h1-3H,4H2,(H,10,11)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.151 g/mol  logS: -2.00069  SlogP: -0.45533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159779  Sterimol/B1: 2.39046  Sterimol/B2: 2.39076  Sterimol/B3: 2.94182
  Sterimol/B4: 5.02741  Sterimol/L: 11.6442 
 
 Surface and Volume Properties
  Accessible surface: 342.399  Positive charged surface: 173.147  Negative charged surface: 169.252  Volume: 153.75
  Hydrophobic surface: 168.648  Hydrophilic surface: 173.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01120466
COMBIBLOCK-ZINC04369346