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ENAMINE-ZINC03265400

 MMsINC code: MMs01339321
Type: Neutral
Formula: C7H6BrNO4
SMILES:   Brc1oc(cc1)C(OCC(=O)N)=O
InChI:   InChI=1/C7H6BrNO4/c8-5-2-1-4(13-5)7(11)12-3-6(9)10/h1-2H,3H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.032 g/mol  logS: -3.19839  SlogP: 0.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830224  Sterimol/B1: 2.37366  Sterimol/B2: 2.37643  Sterimol/B3: 2.68603
  Sterimol/B4: 5.91012  Sterimol/L: 12.8994 
 
 Surface and Volume Properties
  Accessible surface: 404.635  Positive charged surface: 180.574  Negative charged surface: 224.062  Volume: 172.5
  Hydrophobic surface: 233.699  Hydrophilic surface: 170.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.