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MDPI-ZINC03848594

 MMsINC code: MMs02181873
Type: Neutral
Formula: C8H8ClNO2
SMILES:   ClCc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H8ClNO2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.61 g/mol  logS: -3.38787  SlogP: 2.90842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052054  Sterimol/B1: 2.13542  Sterimol/B2: 3.13319  Sterimol/B3: 3.62015
  Sterimol/B4: 5.32154  Sterimol/L: 10.2832 
 
 Surface and Volume Properties
  Accessible surface: 352.003  Positive charged surface: 136.122  Negative charged surface: 215.881  Volume: 161.75
  Hydrophobic surface: 195.769  Hydrophilic surface: 156.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.