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KEYORGANICS-ZINC01407057

 MMsINC code: MMs02109705
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1ccc(-n2cccc2C(O)=O)cc1
InChI:   InChI=1/C11H8BrNO2/c12-8-3-5-9(6-4-8)13-7-1-2-10(13)11(14)15/h1-7H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -2.75868  SlogP: 2.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805505  Sterimol/B1: 2.56007  Sterimol/B2: 2.71346  Sterimol/B3: 3.04557
  Sterimol/B4: 5.85387  Sterimol/L: 12.7846 
 
 Surface and Volume Properties
  Accessible surface: 417.322  Positive charged surface: 170.727  Negative charged surface: 246.595  Volume: 205.25
  Hydrophobic surface: 315.203  Hydrophilic surface: 102.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02109706
KEYORGANICS-ZINC01407057