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ENAMINE-ZINC03336029

 MMsINC code: MMs01379828
Type: Neutral
Formula: C11H11ClO4
SMILES:   Clc1cc(cc(OCC)c1O)\C=C\C(O)=O
InChI:   InChI=1/C11H11ClO4/c1-2-16-9-6-7(3-4-10(13)14)5-8(12)11(9)15/h3-6,15H,2H2,1H3,(H,13,14)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.658 g/mol  logS: -2.61003  SlogP: 2.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136456  Sterimol/B1: 2.39175  Sterimol/B2: 2.39363  Sterimol/B3: 2.62518
  Sterimol/B4: 7.75771  Sterimol/L: 14.0233 
 
 Surface and Volume Properties
  Accessible surface: 453.065  Positive charged surface: 238.304  Negative charged surface: 214.761  Volume: 211.75
  Hydrophobic surface: 279.714  Hydrophilic surface: 173.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01379829
ENAMINE-ZINC03336029