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ENAMINE-ZINC03389513

 MMsINC code: MMs01412820
Type: Neutral
Formula: C8H10ClN
SMILES:   Clc1cc(ccc1)C(N)C
InChI:   InChI=1/C8H10ClN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -2.1113  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173125  Sterimol/B1: 2.04853  Sterimol/B2: 3.44962  Sterimol/B3: 4.36113
  Sterimol/B4: 5.04505  Sterimol/L: 10.003 
 
 Surface and Volume Properties
  Accessible surface: 346.131  Positive charged surface: 187.817  Negative charged surface: 158.314  Volume: 152.625
  Hydrophobic surface: 268.645  Hydrophilic surface: 77.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01412821
ENAMINE-ZINC03389513