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ASINEX-ZINC00266320

 MMsINC code: MMs00103141
Type: Neutral
Formula: C11H8BrNO3
SMILES:   Brc1ccc(cc1)-c1noc(c1)C(OC)=O
InChI:   InChI=1/C11H8BrNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.093 g/mol  logS: -4.05145  SlogP: 2.8907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469551  Sterimol/B1: 2.37411  Sterimol/B2: 2.376  Sterimol/B3: 3.74123
  Sterimol/B4: 3.86907  Sterimol/L: 16.3744 
 
 Surface and Volume Properties
  Accessible surface: 444.906  Positive charged surface: 206.502  Negative charged surface: 238.404  Volume: 216
  Hydrophobic surface: 369.816  Hydrophilic surface: 75.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.