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ACROSORGANICS-ZINC02389348

 MMsINC code: MMs00013579
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1cc(O)c(N)cc1
InChI:   InChI=1/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -1.4781  SlogP: 1.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113376  Sterimol/B1: 2.097  Sterimol/B2: 2.2747  Sterimol/B3: 2.78504
  Sterimol/B4: 4.87415  Sterimol/L: 9.78126 
 
 Surface and Volume Properties
  Accessible surface: 303.341  Positive charged surface: 153.919  Negative charged surface: 149.422  Volume: 123.125
  Hydrophobic surface: 198.774  Hydrophilic surface: 104.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.