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PUBCHEM-ZINC05556358

 MMsINC code: MMs03305871
Type: Neutral
Formula: C11H7Br2NO3
SMILES:   Brc1cc(cc(Br)c1O)\C=C\1/C(=NOC/1=O)C
InChI:   InChI=1/C11H7Br2NO3/c1-5-7(11(16)17-14-5)2-6-3-8(12)10(15)9(13)4-6/h2-4,15H,1H3/b7-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.989 g/mol  logS: -5.1153  SlogP: 3.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09394  Sterimol/B1: 2.58917  Sterimol/B2: 3.18246  Sterimol/B3: 4.39218
  Sterimol/B4: 5.90102  Sterimol/L: 12.0732 
 
 Surface and Volume Properties
  Accessible surface: 445.092  Positive charged surface: 140.488  Negative charged surface: 304.604  Volume: 236.625
  Hydrophobic surface: 317.022  Hydrophilic surface: 128.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.