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CHEMDIV-ZINC02483138

 MMsINC code: MMs00880286
Type: Neutral
Formula: C19H16BrNO3
SMILES:   Brc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(O)ccc1
InChI:   InChI=1/C19H16BrNO3/c20-14-6-4-13(5-7-14)18-10-8-15(9-11-19(23)24)21(18)16-2-1-3-17(22)12-16/h1-8,10,12,22H,9,11H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=79.1465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.245 g/mol  logS: -4.7353  SlogP: 4.62957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113673  Sterimol/B1: 2.3142  Sterimol/B2: 3.32216  Sterimol/B3: 5.00887
  Sterimol/B4: 7.88672  Sterimol/L: 16.7517 
 
 Surface and Volume Properties
  Accessible surface: 583.233  Positive charged surface: 279.712  Negative charged surface: 303.521  Volume: 325.5
  Hydrophobic surface: 426.986  Hydrophilic surface: 156.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00880287
CHEMDIV-ZINC02483138