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PUBCHEM-ZINC04408893

 MMsINC code: MMs03119815
Type: Ionized
Formula: C16H13BrNO3-
SMILES:   Brc1cc(\C=N\C(CC(=O)[O-])c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H14BrNO3/c17-13-6-7-15(19)12(8-13)10-18-14(9-16(20)21)11-4-2-1-3-5-11/h1-8,10,14,19H,9H2,(H,20,21)/p-1/b18-10+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=37.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.188 g/mol  logS: -4.12031  SlogP: 2.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120767  Sterimol/B1: 2.65858  Sterimol/B2: 3.28398  Sterimol/B3: 4.5396
  Sterimol/B4: 7.06592  Sterimol/L: 15.4054 
 
 Surface and Volume Properties
  Accessible surface: 547.589  Positive charged surface: 231.396  Negative charged surface: 316.193  Volume: 288.75
  Hydrophobic surface: 431.75  Hydrophilic surface: 115.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03119814
PUBCHEM-ZINC04408893