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ACROSORGANICS-ZINC00404327

 MMsINC code: MMs00007692
Type: Neutral
Formula: C7H8ClN
SMILES:   Clc1cccc(C)c1N
InChI:   InChI=1/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.601 g/mol  logS: -2.00052  SlogP: 2.23062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283061  Sterimol/B1: 2.10183  Sterimol/B2: 2.51225  Sterimol/B3: 3.22926
  Sterimol/B4: 5.60294  Sterimol/L: 8.75352 
 
 Surface and Volume Properties
  Accessible surface: 309.319  Positive charged surface: 155.178  Negative charged surface: 154.14  Volume: 135.5
  Hydrophobic surface: 265.595  Hydrophilic surface: 43.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.