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ACROSORGANICS-ZINC02563299

 MMsINC code: MMs00014376
Type: Neutral
Formula: C7H8Cl2N+
SMILES:   Clc1cccc(Cl)c1C[NH3+]
InChI:   InChI=1/C7H7Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,4,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.054 g/mol  logS: -2.49399  SlogP: 2.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917692  Sterimol/B1: 2.4101  Sterimol/B2: 2.85595  Sterimol/B3: 4.77786
  Sterimol/B4: 4.7951  Sterimol/L: 9.93308 
 
 Surface and Volume Properties
  Accessible surface: 339.854  Positive charged surface: 170.263  Negative charged surface: 169.591  Volume: 152.625
  Hydrophobic surface: 267.854  Hydrophilic surface: 72
 
 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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Ions/Tautomers related molecules


MMs00014377
ACROSORGANICS-ZINC02563299