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ACROSORGANICS-ZINC04284376

 MMsINC code: MMs00018039
Type: Ionized
Formula: C8H10Cl2NO+
SMILES:   Clc1cc(cc(Cl)c1)C([NH3+])CO
InChI:   InChI=1/C8H9Cl2NO/c9-6-1-5(8(11)4-12)2-7(10)3-6/h1-3,8,12H,4,11H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.08 g/mol  logS: -2.29145  SlogP: 1.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15664  Sterimol/B1: 3.07659  Sterimol/B2: 3.2776  Sterimol/B3: 3.54031
  Sterimol/B4: 6.26881  Sterimol/L: 11.0422 
 
 Surface and Volume Properties
  Accessible surface: 387.805  Positive charged surface: 194.738  Negative charged surface: 193.067  Volume: 178.125
  Hydrophobic surface: 284.566  Hydrophilic surface: 103.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00018038
ACROSORGANICS-ZINC04284376