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PUBCHEM-ZINC06385331

 MMsINC code: MMs03699564
Type: Neutral
Formula: C9H11Cl2N
SMILES:   Clc1cccc(Cl)c1CNCC
InChI:   InChI=1/C9H11Cl2N/c1-2-12-6-7-8(10)4-3-5-9(7)11/h3-5,12H,2,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9679 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: 0.0943742  Sterimol/B1: 2.11507  Sterimol/B2: 3.97241  Sterimol/B3: 4.72986
  Sterimol/B4: 4.75779  Sterimol/L: 12.2989 
 
 Surface and Volume Properties
  Accessible surface: 392.047  Positive charged surface: 197.566  Negative charged surface: 194.481  Volume: 187.25
  Hydrophobic surface: 353.127  Hydrophilic surface: 38.92
 
 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


MMs03699565
PUBCHEM-ZINC06385331