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PUBCHEM-ZINC00336867

 MMsINC code: MMs02658036
Type: Ionized
Formula: C12H6NO3-
SMILES:   O=C1C=CC=2n3c1cc(c3C=CC=2)C(=O)[O-]
InChI:   InChI=1/C12H7NO3/c14-11-5-4-7-2-1-3-9-8(12(15)16)6-10(11)13(7)9/h1-6H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.184 g/mol  logS: -2.41696  SlogP: 0.4718  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.09992e-08  Sterimol/B1: 2.09739  Sterimol/B2: 2.09744  Sterimol/B3: 2.56176
  Sterimol/B4: 7.66641  Sterimol/L: 11.0222 
 
 Surface and Volume Properties
  Accessible surface: 372.561  Positive charged surface: 144.76  Negative charged surface: 227.801  Volume: 186
  Hydrophobic surface: 227.681  Hydrophilic surface: 144.88
 
 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:


MMs02658035
PUBCHEM-ZINC00336867