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NCID-ZINC00374836

 MMsINC code: MMs02214497
Type: Neutral
Formula: C7H4BrNO2
SMILES:   Brc1cc2OC(=O)Nc2cc1
InChI:   InChI=1/C7H4BrNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.018 g/mol  logS: -3.25275  SlogP: 2.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.63272e-07  Sterimol/B1: 2.1658  Sterimol/B2: 2.1662  Sterimol/B3: 3.01801
  Sterimol/B4: 4.80807  Sterimol/L: 11.4208 
 
 Surface and Volume Properties
  Accessible surface: 332.174  Positive charged surface: 133.833  Negative charged surface: 198.341  Volume: 145.5
  Hydrophobic surface: 222.962  Hydrophilic surface: 109.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.