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ACDBLOCKS-ZINC04234912

 MMsINC code: MMs00002188
Type: Tautomer
Formula: C12H16ClN
SMILES:   Clc1ccccc1C1NCCCCC1
InChI:   InChI=1/C12H16ClN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.72 g/mol  logS: -2.81559  SlogP: 3.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132669  Sterimol/B1: 2.41484  Sterimol/B2: 2.63617  Sterimol/B3: 3.96122
  Sterimol/B4: 5.92822  Sterimol/L: 12.1617 
 
 Surface and Volume Properties
  Accessible surface: 409.768  Positive charged surface: 249.418  Negative charged surface: 160.35  Volume: 211
  Hydrophobic surface: 399.837  Hydrophilic surface: 9.931
 
 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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Parent related molecule:


MMs00002187
ACDBLOCKS-ZINC04234912