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CHEMBLOCK-ZINC03623655

 MMsINC code: MMs00538533
Type: Neutral
Formula: C19H20BrNO4
SMILES:   Brc1cc(ccc1)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H20BrNO4/c1-2-10-25-16-8-6-13(7-9-16)17(12-18(22)23)21-19(24)14-4-3-5-15(20)11-14/h3-9,11,17H,2,10,12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.276 g/mol  logS: -4.84642  SlogP: 4.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538063  Sterimol/B1: 3.26787  Sterimol/B2: 4.02462  Sterimol/B3: 4.45406
  Sterimol/B4: 9.06194  Sterimol/L: 18.038 
 
 Surface and Volume Properties
  Accessible surface: 650.129  Positive charged surface: 342.665  Negative charged surface: 307.464  Volume: 346.125
  Hydrophobic surface: 506.407  Hydrophilic surface: 143.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00538534
CHEMBLOCK-ZINC03623655