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IBS-ZINC04823398

 MMsINC code: MMs01898931
Type: Neutral
Formula: C17H12BrNO5
SMILES:   Brc1ccccc1C(=O)N\C(=C/c1cc2OCOc2cc1)\C(O)=O
InChI:   InChI=1/C17H12BrNO5/c18-12-4-2-1-3-11(12)16(20)19-13(17(21)22)7-10-5-6-14-15(8-10)24-9-23-14/h1-8H,9H2,(H,19,20)(H,21,22)/b13-7+

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Potential Energy
Epot(MMFF94)=116.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.189 g/mol  logS: -4.91161  SlogP: 3.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325809  Sterimol/B1: 2.81106  Sterimol/B2: 2.99911  Sterimol/B3: 4.08841
  Sterimol/B4: 6.37447  Sterimol/L: 17.3472 
 
 Surface and Volume Properties
  Accessible surface: 561.375  Positive charged surface: 284.156  Negative charged surface: 277.219  Volume: 301
  Hydrophobic surface: 419.496  Hydrophilic surface: 141.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01898932
IBS-ZINC04823398