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PUBCHEM-ZINC03060734

MMsINC code: MMs02988101

Type: Ionized
Formula: C11H8Cl2NO3-
SMILES:   Clc1cccc(Cl)c1\C=C\C(=O)NCC(=O)[O-]
InChI:   InChI=1/C11H9Cl2NO3/c12-8-2-1-3-9(13)7(8)4-5-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/p-1/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.095 g/mol  logS: -3.7617  SlogP: 0.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596034  Sterimol/B1: 3.00349  Sterimol/B2: 3.85465  Sterimol/B3: 3.98315
  Sterimol/B4: 5.26862  Sterimol/L: 15.2446 
 
 Surface and Volume Properties
  Accessible surface: 470.317  Positive charged surface: 191.702  Negative charged surface: 278.615  Volume: 223.75
  Hydrophobic surface: 324.811  Hydrophilic surface: 145.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02988100
PUBCHEM-ZINC03060734