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CHEMBRIDGE-ZINC04833845

 MMsINC code: MMs00795928
Type: Neutral
Formula: C14H9BrN2O5
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C14H9BrN2O5/c15-9-4-5-12(11(7-9)14(19)20)16-13(18)8-2-1-3-10(6-8)17(21)22/h1-7H,(H,16,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=83.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.139 g/mol  logS: -5.20489  SlogP: 3.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192895  Sterimol/B1: 2.097  Sterimol/B2: 3.25704  Sterimol/B3: 3.39966
  Sterimol/B4: 6.31187  Sterimol/L: 16.7088 
 
 Surface and Volume Properties
  Accessible surface: 512.876  Positive charged surface: 192.568  Negative charged surface: 320.307  Volume: 268.625
  Hydrophobic surface: 316.944  Hydrophilic surface: 195.932
 
 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


MMs00795929
CHEMBRIDGE-ZINC04833845