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NCID-ZINC01606593

 MMsINC code: MMs02258542
Type: Neutral
Formula: C14H10BrNO4
SMILES:   Brc1cc(\C=N\c2cc(O)c(cc2)C(O)=O)c(O)cc1
InChI:   InChI=1/C14H10BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-7,17-18H,(H,19,20)/b16-7+

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Potential Energy
Epot(MMFF94)=69.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.141 g/mol  logS: -3.64551  SlogP: 3.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026768  Sterimol/B1: 2.1298  Sterimol/B2: 3.62745  Sterimol/B3: 3.91186
  Sterimol/B4: 4.86797  Sterimol/L: 16.1767 
 
 Surface and Volume Properties
  Accessible surface: 512.947  Positive charged surface: 253.144  Negative charged surface: 259.802  Volume: 262.5
  Hydrophobic surface: 330.742  Hydrophilic surface: 182.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02258543
NCID-ZINC01606593