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ENAMINE-ZINC03389518

 MMsINC code: MMs01412826
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1cc(ccc1)C(N)C
InChI:   InChI=1/C8H10ClN/c1-6(10)7-3-2-4-8(9)5-7/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)=21.5631 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: 0.131988  Sterimol/B1: 2.08045  Sterimol/B2: 3.42271  Sterimol/B3: 4.19537
  Sterimol/B4: 5.16037  Sterimol/L: 10.0066 
 
 Surface and Volume Properties
  Accessible surface: 341.838  Positive charged surface: 173.355  Negative charged surface: 168.483  Volume: 154.125
  Hydrophobic surface: 267.294  Hydrophilic surface: 74.544
 
 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:


MMs01412825
ENAMINE-ZINC03389518