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PUBCHEM-ZINC03869640

 MMsINC code: MMs03078739
Type: Ionized
Formula: C13H18ClNO2
SMILES:   Clc1cc(ccc1)C(=O)C([NH2+]C(C[O-])(C)C)C
InChI:   InChI=1/C13H17ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15H,8H2,1-3H3/q-1/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.745 g/mol  logS: -3.01724  SlogP: 1.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166212  Sterimol/B1: 2.20724  Sterimol/B2: 2.54568  Sterimol/B3: 5.75995
  Sterimol/B4: 5.88652  Sterimol/L: 13.3172 
 
 Surface and Volume Properties
  Accessible surface: 479.127  Positive charged surface: 237.99  Negative charged surface: 241.138  Volume: 249.875
  Hydrophobic surface: 353.172  Hydrophilic surface: 125.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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:


MMs03078738
PUBCHEM-ZINC03869640