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PUBCHEM-ZINC05768928

 MMsINC code: MMs03381059
Type: Neutral
Formula: C13H9Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C13H9Cl2NO4/c14-8-5-11(15)13(16-6-8)20-10-3-1-9(2-4-10)19-7-12(17)18/h1-6H,7H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.124 g/mol  logS: -3.73551  SlogP: 3.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618456  Sterimol/B1: 2.31938  Sterimol/B2: 4.26589  Sterimol/B3: 4.53573
  Sterimol/B4: 4.8943  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 523.376  Positive charged surface: 247.57  Negative charged surface: 275.806  Volume: 255
  Hydrophobic surface: 405.279  Hydrophilic surface: 118.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03381060
PUBCHEM-ZINC05768928