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MDPI-ZINC03847831

 MMsINC code: MMs02181349
Type: Neutral
Formula: C8H5NO3
SMILES:   O=C1Cc2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C8H5NO3/c10-8-4-6-5(8)2-1-3-7(6)9(11)12/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.132 g/mol  logS: -2.66389  SlogP: 1.33357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285091  Sterimol/B1: 2.39228  Sterimol/B2: 2.39583  Sterimol/B3: 2.66333
  Sterimol/B4: 6.5273  Sterimol/L: 9.74378 
 
 Surface and Volume Properties
  Accessible surface: 321.38  Positive charged surface: 107.975  Negative charged surface: 173.964  Volume: 140.125
  Hydrophobic surface: 185.755  Hydrophilic surface: 135.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.