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CHEMBLOCK-ZINC00054468

 MMsINC code: MMs00490758
Type: Tautomer
Formula: C10H12ClN
SMILES:   Clc1cc(ccc1)C1(N)CCC1
InChI:   InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10(12)5-2-6-10/h1,3-4,7H,2,5-6,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.666 g/mol  logS: -2.53824  SlogP: 2.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106333  Sterimol/B1: 2.64189  Sterimol/B2: 3.2014  Sterimol/B3: 3.41236
  Sterimol/B4: 6.0184  Sterimol/L: 10.8852 
 
 Surface and Volume Properties
  Accessible surface: 373.587  Positive charged surface: 95.3572  Negative charged surface: 143.975  Volume: 178
  Hydrophobic surface: 330.023  Hydrophilic surface: 43.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00490757
CHEMBLOCK-ZINC00054468