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CHEMBRIDGE-ZINC04724737

 MMsINC code: MMs00780170
Type: Neutral
Formula: C11H11ClO5
SMILES:   Clc1cc(cc(OCC)c1OCC(O)=O)C=O
InChI:   InChI=1/C11H11ClO5/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.657 g/mol  logS: -2.54909  SlogP: 2.0146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0513492  Sterimol/B1: 2.35184  Sterimol/B2: 2.68913  Sterimol/B3: 2.90254
  Sterimol/B4: 9.50632  Sterimol/L: 13.2803 
 
 Surface and Volume Properties
  Accessible surface: 465.755  Positive charged surface: 265.406  Negative charged surface: 200.349  Volume: 220
  Hydrophobic surface: 268.598  Hydrophilic surface: 197.157
 
 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


MMs00780171
CHEMBRIDGE-ZINC04724737