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PUBCHEM-ZINC06091852

 MMsINC code: MMs03537921
Type: Ionized
Formula: C11H10ClO4-
SMILES:   Clc1cc(ccc1OCC1OC1)CC(=O)[O-]
InChI:   InChI=1/C11H11ClO4/c12-9-3-7(4-11(13)14)1-2-10(9)16-6-8-5-15-8/h1-3,8H,4-6H2,(H,13,14)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.65 g/mol  logS: -2.75235  SlogP: 0.40997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379586  Sterimol/B1: 2.28402  Sterimol/B2: 2.6108  Sterimol/B3: 3.77717
  Sterimol/B4: 6.26504  Sterimol/L: 14.3843 
 
 Surface and Volume Properties
  Accessible surface: 442.117  Positive charged surface: 197.682  Negative charged surface: 244.435  Volume: 211.25
  Hydrophobic surface: 324.663  Hydrophilic surface: 117.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03537920
PUBCHEM-ZINC06091852