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MDPI-ZINC01718600

 MMsINC code: MMs02176016
Type: Neutral
Formula: C8H5ClO2
SMILES:   ClC1OC(=O)c2c1cccc2
InChI:   InChI=1/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.579 g/mol  logS: -2.53502  SlogP: 2.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511783  Sterimol/B1: 2.51826  Sterimol/B2: 3.05648  Sterimol/B3: 3.35862
  Sterimol/B4: 5.33784  Sterimol/L: 9.1432 
 
 Surface and Volume Properties
  Accessible surface: 328.213  Positive charged surface: 134.167  Negative charged surface: 194.046  Volume: 139.75
  Hydrophobic surface: 183.833  Hydrophilic surface: 144.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.