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ACROSORGANICS-ZINC00396100

 MMsINC code: MMs00007501
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1cc(N)ccc1O
InChI:   InChI=1/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.851 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: 0.00982185  Sterimol/B1: 2.13879  Sterimol/B2: 2.19624  Sterimol/B3: 2.52326
  Sterimol/B4: 5.82158  Sterimol/L: 9.23802 
 
 Surface and Volume Properties
  Accessible surface: 302.856  Positive charged surface: 155.278  Negative charged surface: 147.578  Volume: 125
  Hydrophobic surface: 194.571  Hydrophilic surface: 108.285
 
 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.