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PUBCHEM-ZINC06380484

 MMsINC code: MMs03694418
Type: Ionized
Formula: C10H14Cl2N+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCC
InChI:   InChI=1/C10H13Cl2N/c1-2-5-13-7-8-3-4-9(11)10(12)6-8/h3-4,6,13H,2,5,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.135 g/mol  logS: -3.09855  SlogP: 2.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721221  Sterimol/B1: 2.87395  Sterimol/B2: 3.5655  Sterimol/B3: 3.74617
  Sterimol/B4: 4.69207  Sterimol/L: 14.5837 
 
 Surface and Volume Properties
  Accessible surface: 442.521  Positive charged surface: 243.85  Negative charged surface: 198.671  Volume: 211.125
  Hydrophobic surface: 388.899  Hydrophilic surface: 53.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03694417
PUBCHEM-ZINC06380484