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PUBCHEM-ZINC05649501

 MMsINC code: MMs03335562
Type: Neutral
Formula: C18H13BrN2O4
SMILES:   Brc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H13BrN2O4/c19-14-7-3-12(4-8-14)10-21-16(22)15(20-18(21)25)9-11-1-5-13(6-2-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/b15-9-

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Potential Energy
Epot(MMFF94)=53.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.216 g/mol  logS: -5.20145  SlogP: 3.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737995  Sterimol/B1: 3.26417  Sterimol/B2: 3.51552  Sterimol/B3: 5.47511
  Sterimol/B4: 5.5516  Sterimol/L: 18.1977 
 
 Surface and Volume Properties
  Accessible surface: 591.756  Positive charged surface: 269.752  Negative charged surface: 322.004  Volume: 319.5
  Hydrophobic surface: 403.026  Hydrophilic surface: 188.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03335563
PUBCHEM-ZINC05649501