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PUBCHEM-ZINC03705636

 MMsINC code: MMs03051401
Type: Neutral
Formula: C9H12ClN
SMILES:   Clc1ccc(cc1C)C(N)C
InChI:   InChI=1/C9H12ClN/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5,7H,11H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.655 g/mol  logS: -2.27177  SlogP: 2.76362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130318  Sterimol/B1: 2.4712  Sterimol/B2: 3.17422  Sterimol/B3: 3.31579
  Sterimol/B4: 5.66391  Sterimol/L: 10.7202 
 
 Surface and Volume Properties
  Accessible surface: 368.386  Positive charged surface: 213.886  Negative charged surface: 154.5  Volume: 171.5
  Hydrophobic surface: 289.781  Hydrophilic surface: 78.605
 
 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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Ions/Tautomers related molecules


MMs03051402
PUBCHEM-ZINC03705636