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MDPI-ZINC03847830

 MMsINC code: MMs02181348
Type: Neutral
Formula: C8H5NO3
SMILES:   O=C1Cc2c1ccc([N+](=O)[O-])c2
InChI:   InChI=1/C8H5NO3/c10-8-4-5-3-6(9(11)12)1-2-7(5)8/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9719 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: 0.0200989  Sterimol/B1: 2.39238  Sterimol/B2: 2.39573  Sterimol/B3: 2.98896
  Sterimol/B4: 4.83009  Sterimol/L: 10.943 
 
 Surface and Volume Properties
  Accessible surface: 326.358  Positive charged surface: 106.96  Negative charged surface: 176.499  Volume: 137.75
  Hydrophobic surface: 185.76  Hydrophilic surface: 140.598
 
 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.