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PUBCHEM-ZINC05902494

 MMsINC code: MMs03436712
Type: Ionized
Formula: C11H15Cl2NO2
SMILES:   Clc1cccc(Cl)c1C[NH2+]C(C[O-])(CO)C
InChI:   InChI=1/C11H14Cl2NO2/c1-11(6-15,7-16)14-5-8-9(12)3-2-4-10(8)13/h2-4,14-15H,5-7H2,1H3/q-1/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.152 g/mol  logS: -2.56322  SlogP: 1.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123092  Sterimol/B1: 2.06054  Sterimol/B2: 4.69333  Sterimol/B3: 4.85954
  Sterimol/B4: 5.32719  Sterimol/L: 13.0377 
 
 Surface and Volume Properties
  Accessible surface: 441.555  Positive charged surface: 213.032  Negative charged surface: 228.523  Volume: 236.5
  Hydrophobic surface: 342.923  Hydrophilic surface: 98.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03436711
PUBCHEM-ZINC05902494