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ENAMINE-ZINC03389509

 MMsINC code: MMs01412816
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1ccccc1C(N)C
InChI:   InChI=1/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -2.1113  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113189  Sterimol/B1: 2.2241  Sterimol/B2: 3.8137  Sterimol/B3: 4.20873
  Sterimol/B4: 4.33568  Sterimol/L: 9.98897 
 
 Surface and Volume Properties
  Accessible surface: 333.253  Positive charged surface: 174.828  Negative charged surface: 158.425  Volume: 153
  Hydrophobic surface: 259.997  Hydrophilic surface: 73.256
 
 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:


MMs01412815
ENAMINE-ZINC03389509