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PUBCHEM-ZINC05902524

 MMsINC code: MMs03436737
Type: Ionized
Formula: C11H15Cl2NO2
SMILES:   Clc1cc(Cl)ccc1C[NH2+]C(C[O-])(CO)C
InChI:   InChI=1/C11H14Cl2NO2/c1-11(6-15,7-16)14-5-8-2-3-9(12)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)=28.306 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: 0.125888  Sterimol/B1: 2.34313  Sterimol/B2: 2.59801  Sterimol/B3: 4.31874
  Sterimol/B4: 6.06723  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 446.637  Positive charged surface: 213.624  Negative charged surface: 233.012  Volume: 236.875
  Hydrophobic surface: 347.803  Hydrophilic surface: 98.834
 
 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:


MMs03436736
PUBCHEM-ZINC05902524