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ACDBLOCKS-ZINC03732243

 MMsINC code: MMs00001438
Type: Tautomer
Formula: C10H12ClN
SMILES:   Clc1cc(ccc1)C1NCCC1
InChI:   InChI=1/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.666 g/mol  logS: -2.41205  SlogP: 2.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11635  Sterimol/B1: 2.87038  Sterimol/B2: 3.20499  Sterimol/B3: 3.27735
  Sterimol/B4: 6.00831  Sterimol/L: 10.8717 
 
 Surface and Volume Properties
  Accessible surface: 376.682  Positive charged surface: 217.052  Negative charged surface: 159.629  Volume: 178.125
  Hydrophobic surface: 355.271  Hydrophilic surface: 21.411
 
 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:


MMs00001437
ACDBLOCKS-ZINC03732243