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NCID-ZINC01615736

 MMsINC code: MMs02265344
Type: Neutral
Formula: C9H9Cl2NO3
SMILES:   Clc1cc(ccc1Cl)C(O)C(N)C(O)=O
InChI:   InChI=1/C9H9Cl2NO3/c10-5-2-1-4(3-6(5)11)8(13)7(12)9(14)15/h1-3,7-8,13H,12H2,(H,14,15)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.081 g/mol  logS: -2.31168  SlogP: 1.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974457  Sterimol/B1: 2.44433  Sterimol/B2: 2.46919  Sterimol/B3: 3.8295
  Sterimol/B4: 5.68731  Sterimol/L: 13.0482 
 
 Surface and Volume Properties
  Accessible surface: 411.168  Positive charged surface: 180.448  Negative charged surface: 230.72  Volume: 199.125
  Hydrophobic surface: 241.061  Hydrophilic surface: 170.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02265345
NCID-ZINC01615736