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CHEMDIV-ZINC00266321

 MMsINC code: MMs00848300
Type: Neutral
Formula: C11H8BrNO3
SMILES:   Brc1cc(ccc1)-c1noc(c1)C(OC)=O
InChI:   InChI=1/C11H8BrNO3/c1-15-11(14)10-6-9(13-16-10)7-3-2-4-8(12)5-7/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4482 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: 0.00479814  Sterimol/B1: 2.37457  Sterimol/B2: 2.37554  Sterimol/B3: 3.81437
  Sterimol/B4: 5.2188  Sterimol/L: 14.9071 
 
 Surface and Volume Properties
  Accessible surface: 447.383  Positive charged surface: 204.49  Negative charged surface: 242.893  Volume: 215.25
  Hydrophobic surface: 372.293  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.