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NCID-ZINC01676216

 MMsINC code: MMs02311442
Type: Ionized
Formula: C13H8NO2-
SMILES:   O=C([O-])c1c2[nH]c3c(c2ccc1)cccc3
InChI:   InChI=1/C13H9NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7,14H,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.212 g/mol  logS: -3.75131  SlogP: 1.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17422e-08  Sterimol/B1: 2.09714  Sterimol/B2: 2.09769  Sterimol/B3: 3.70078
  Sterimol/B4: 5.48777  Sterimol/L: 12.1877 
 
 Surface and Volume Properties
  Accessible surface: 395.728  Positive charged surface: 174.08  Negative charged surface: 210.411  Volume: 194.875
  Hydrophobic surface: 301.28  Hydrophilic surface: 94.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02311441
NCID-ZINC01676216