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PUBCHEM-ZINC03602698

 MMsINC code: MMs03019438
Type: Ionized
Formula: C11H17Cl2N2O+
SMILES:   Clc1cc(cc(Cl)c1N)C(O)C[NH2+]CCC
InChI:   InChI=1/C11H16Cl2N2O/c1-2-3-15-6-10(16)7-4-8(12)11(14)9(13)5-7/h4-5,10,15-16H,2-3,6,14H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.176 g/mol  logS: -2.61689  SlogP: 1.6779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627444  Sterimol/B1: 2.55905  Sterimol/B2: 4.32811  Sterimol/B3: 4.48241
  Sterimol/B4: 4.87465  Sterimol/L: 15.6201 
 
 Surface and Volume Properties
  Accessible surface: 496.762  Positive charged surface: 301.069  Negative charged surface: 195.693  Volume: 244.125
  Hydrophobic surface: 360.756  Hydrophilic surface: 136.006
 
 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:


MMs03019437
PUBCHEM-ZINC03602698