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PUBCHEM-ZINC02994420

 MMsINC code: MMs02976926
Type: Ionized
Formula: C14H9BrNO4-
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)[O-]
InChI:   InChI=1/C14H10BrNO4/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/p-1/b10-8-

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Potential Energy
Epot(MMFF94)=54.6065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.133 g/mol  logS: -5.27979  SlogP: 1.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110849  Sterimol/B1: 3.52164  Sterimol/B2: 3.57157  Sterimol/B3: 4.15894
  Sterimol/B4: 8.01676  Sterimol/L: 12.0758 
 
 Surface and Volume Properties
  Accessible surface: 512.044  Positive charged surface: 203.234  Negative charged surface: 308.811  Volume: 262
  Hydrophobic surface: 391.788  Hydrophilic surface: 120.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02976925
PUBCHEM-ZINC02994420