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PUBCHEM-ZINC04739216

 MMsINC code: MMs03164338
Type: Neutral
Formula: C10H9ClO5
SMILES:   Clc1cc(cc(OC)c1OCC(O)=O)C=O
InChI:   InChI=1/C10H9ClO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.63 g/mol  logS: -2.22188  SlogP: 1.6245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428596  Sterimol/B1: 2.41073  Sterimol/B2: 2.69245  Sterimol/B3: 2.90052
  Sterimol/B4: 8.19971  Sterimol/L: 13.2191 
 
 Surface and Volume Properties
  Accessible surface: 436.828  Positive charged surface: 256.736  Negative charged surface: 180.092  Volume: 202.25
  Hydrophobic surface: 259.784  Hydrophilic surface: 177.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03164339
PUBCHEM-ZINC04739216