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ACROSORGANICS-ZINC00388037

 MMsINC code: MMs00006801
Type: Neutral
Formula: C7H8ClN
SMILES:   Clc1cc(N)ccc1C
InChI:   InChI=1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.195 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: 0.0195298  Sterimol/B1: 2.10222  Sterimol/B2: 2.51219  Sterimol/B3: 3.56999
  Sterimol/B4: 4.78189  Sterimol/L: 9.58331 
 
 Surface and Volume Properties
  Accessible surface: 315.566  Positive charged surface: 165.668  Negative charged surface: 149.898  Volume: 136
  Hydrophobic surface: 253.171  Hydrophilic surface: 62.395
 
 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.