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PUBCHEM-ZINC03746371

 MMsINC code: MMs03068425
Type: Ionized
Formula: C18H14Cl2NO3-
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C18H15Cl2NO3/c1-2-24-11-4-6-16-13(8-11)14(9-17(22)23)18(21-16)12-5-3-10(19)7-15(12)20/h3-8,21H,2,9H2,1H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.22 g/mol  logS: -6.20745  SlogP: 3.83277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389121  Sterimol/B1: 3.13545  Sterimol/B2: 3.6709  Sterimol/B3: 5.0041
  Sterimol/B4: 5.05068  Sterimol/L: 18.691 
 
 Surface and Volume Properties
  Accessible surface: 584.349  Positive charged surface: 268.013  Negative charged surface: 312.26  Volume: 318
  Hydrophobic surface: 466.511  Hydrophilic surface: 117.838
 
 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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Parent related molecule:


MMs03068424
PUBCHEM-ZINC03746371