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CHEMBRIDGE-ZINC05027771

 MMsINC code: MMs00828773
Type: Neutral
Formula: C11H13ClO4
SMILES:   Clc1cc(OC(C)C)c(OC)cc1C(O)=O
InChI:   InChI=1/C11H13ClO4/c1-6(2)16-10-5-8(12)7(11(13)14)4-9(10)15-3/h4-6H,1-3H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.674 g/mol  logS: -2.84375  SlogP: 2.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623423  Sterimol/B1: 2.19761  Sterimol/B2: 4.31431  Sterimol/B3: 4.77706
  Sterimol/B4: 6.41548  Sterimol/L: 12.9897 
 
 Surface and Volume Properties
  Accessible surface: 446.256  Positive charged surface: 284.086  Negative charged surface: 162.17  Volume: 217
  Hydrophobic surface: 306.321  Hydrophilic surface: 139.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00828774
CHEMBRIDGE-ZINC05027771