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PUBCHEM-ZINC06385338

 MMsINC code: MMs03699578
Type: Neutral
Formula: C9H11Cl2N
SMILES:   Clc1cc(ccc1Cl)CNCC
InChI:   InChI=1/C9H11Cl2N/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5,12H,2,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.1 g/mol  logS: -2.92117  SlogP: 3.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909057  Sterimol/B1: 2.17198  Sterimol/B2: 3.76561  Sterimol/B3: 4.04158
  Sterimol/B4: 4.61804  Sterimol/L: 13.4787 
 
 Surface and Volume Properties
  Accessible surface: 403.769  Positive charged surface: 206.324  Negative charged surface: 197.445  Volume: 188.375
  Hydrophobic surface: 359.536  Hydrophilic surface: 44.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03699579
PUBCHEM-ZINC06385338