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AURORAFEINCHEMIE-ZINC00120259

 MMsINC code: MMs00445876
Type: Neutral
Formula: C9H12ClN
SMILES:   Clc1ccc(cc1)CC(N)C
InChI:   InChI=1/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.655 g/mol  logS: -2.17277  SlogP: 2.22967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902904  Sterimol/B1: 2.86032  Sterimol/B2: 3.14433  Sterimol/B3: 3.42834
  Sterimol/B4: 3.91821  Sterimol/L: 12.2739 
 
 Surface and Volume Properties
  Accessible surface: 365.483  Positive charged surface: 197.518  Negative charged surface: 167.965  Volume: 170
  Hydrophobic surface: 300.056  Hydrophilic surface: 65.427
 
 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


MMs00445877
AURORAFEINCHEMIE-ZINC00120259