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KEYORGANICS-ZINC04109965

 MMsINC code: MMs02124445
Type: Ionized
Formula: C9H12Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCC[NH3+]
InChI:   InChI=1/C9H11Cl2NO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3767 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: 0.0224059  Sterimol/B1: 2.38127  Sterimol/B2: 2.38684  Sterimol/B3: 2.52588
  Sterimol/B4: 6.36994  Sterimol/L: 14.6651 
 
 Surface and Volume Properties
  Accessible surface: 434.237  Positive charged surface: 248.249  Negative charged surface: 185.988  Volume: 197.875
  Hydrophobic surface: 350.187  Hydrophilic surface: 84.05
 
 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:


MMs02124444
KEYORGANICS-ZINC04109965