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ACDBLOCKS-ZINC02582656

 MMsINC code: MMs00001081
Type: Tautomer
Formula: C12H16ClN
SMILES:   Clc1cc(ccc1)C1NCCCCC1
InChI:   InChI=1/C12H16ClN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4803 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: 0.170039  Sterimol/B1: 2.42736  Sterimol/B2: 2.60866  Sterimol/B3: 4.78728
  Sterimol/B4: 4.85095  Sterimol/L: 12.2354 
 
 Surface and Volume Properties
  Accessible surface: 417.987  Positive charged surface: 255.772  Negative charged surface: 162.216  Volume: 209.875
  Hydrophobic surface: 403.698  Hydrophilic surface: 14.289
 
 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:


MMs00001080
ACDBLOCKS-ZINC02582656