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ENAMINE-ZINC04206776

 MMsINC code: MMs01534454
Type: Ionized
Formula: C10H8ClO4-
SMILES:   Clc1cc(cc2OCCCOc12)C(=O)[O-]
InChI:   InChI=1/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.623 g/mol  logS: -2.80039  SlogP: 0.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473913  Sterimol/B1: 2.29569  Sterimol/B2: 2.82124  Sterimol/B3: 3.04406
  Sterimol/B4: 6.5183  Sterimol/L: 11.863 
 
 Surface and Volume Properties
  Accessible surface: 388.805  Positive charged surface: 198.541  Negative charged surface: 190.264  Volume: 187.5
  Hydrophobic surface: 280.034  Hydrophilic surface: 108.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01534453
ENAMINE-ZINC04206776