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PUBCHEM-ZINC03677070

 MMsINC code: MMs03039183
Type: Neutral
Formula: C10H11Cl2NO2
SMILES:   Clc1ccc(Cl)cc1C(N)(CC)C(O)=O
InChI:   InChI=1/C10H11Cl2NO2/c1-2-10(13,9(14)15)7-5-6(11)3-4-8(7)12/h3-5H,2,13H2,1H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.109 g/mol  logS: -3.0432  SlogP: 2.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125189  Sterimol/B1: 3.4269  Sterimol/B2: 3.71293  Sterimol/B3: 3.721
  Sterimol/B4: 5.93083  Sterimol/L: 10.9239 
 
 Surface and Volume Properties
  Accessible surface: 404.512  Positive charged surface: 173.529  Negative charged surface: 230.983  Volume: 206.375
  Hydrophobic surface: 282.467  Hydrophilic surface: 122.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03039184
PUBCHEM-ZINC03677070