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KEYORGANICS-ZINC04109966

 MMsINC code: MMs02124447
Type: Ionized
Formula: C9H12Cl2NO+
SMILES:   Clc1cccc(Cl)c1OCCC[NH3+]
InChI:   InChI=1/C9H11Cl2NO/c10-7-3-1-4-8(11)9(7)13-6-2-5-12/h1,3-4H,2,5-6,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.107 g/mol  logS: -2.77258  SlogP: 2.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454241  Sterimol/B1: 2.42575  Sterimol/B2: 3.07741  Sterimol/B3: 4.77269
  Sterimol/B4: 4.77735  Sterimol/L: 13.2487 
 
 Surface and Volume Properties
  Accessible surface: 422.139  Positive charged surface: 240.757  Negative charged surface: 181.382  Volume: 198.375
  Hydrophobic surface: 335.028  Hydrophilic surface: 87.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02124446
KEYORGANICS-ZINC04109966