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FDA-ZINC00057261

 MMsINC code: MMs01725074
Type: Ionized
Formula: C12H19Cl2N2O+
SMILES:   Clc1cc(cc(Cl)c1N)C(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.203 g/mol  logS: -3.06954  SlogP: 2.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105272  Sterimol/B1: 2.12485  Sterimol/B2: 3.91091  Sterimol/B3: 5.40231
  Sterimol/B4: 5.68334  Sterimol/L: 14.3849 
 
 Surface and Volume Properties
  Accessible surface: 501.512  Positive charged surface: 289.973  Negative charged surface: 211.539  Volume: 259.625
  Hydrophobic surface: 354.787  Hydrophilic surface: 146.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01725073
FDA-ZINC00057261