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CHEMBRIDGE-ZINC04828495

 MMsINC code: MMs00794408
Type: Neutral
Formula: C18H18ClNO6
SMILES:   Clc1cc(OC(C(=O)Nc2cc(OC)c(OC)cc2C(O)=O)C)ccc1
InChI:   InChI=1/C18H18ClNO6/c1-10(26-12-6-4-5-11(19)7-12)17(21)20-14-9-16(25-3)15(24-2)8-13(14)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.796 g/mol  logS: -4.56335  SlogP: 3.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630857  Sterimol/B1: 1.97559  Sterimol/B2: 5.89176  Sterimol/B3: 6.10213
  Sterimol/B4: 6.31253  Sterimol/L: 18.3781 
 
 Surface and Volume Properties
  Accessible surface: 628.863  Positive charged surface: 386.964  Negative charged surface: 241.899  Volume: 333.625
  Hydrophobic surface: 475.906  Hydrophilic surface: 152.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00794409
CHEMBRIDGE-ZINC04828495