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APOLLO-ZINC00161921

 MMsINC code: MMs00046441
Type: Neutral
Formula: C7H4ClNO
SMILES:   Clc1noc2c1cccc2
InChI:   InChI=1/C7H4ClNO/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.568 g/mol  logS: -2.92346  SlogP: 2.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.82019e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09882  Sterimol/B3: 2.66432
  Sterimol/B4: 4.86274  Sterimol/L: 9.9768 
 
 Surface and Volume Properties
  Accessible surface: 304.248  Positive charged surface: 103.477  Negative charged surface: 194.928  Volume: 129
  Hydrophobic surface: 265.492  Hydrophilic surface: 38.756
 
 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.