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KEYORGANICS-ZINC01407057

 MMsINC code: MMs02109706
Type: Ionized
Formula: C11H7BrNO2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.086 g/mol  logS: -3.01913  SlogP: 1.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328301  Sterimol/B1: 2.21  Sterimol/B2: 2.62514  Sterimol/B3: 3.57358
  Sterimol/B4: 6.00371  Sterimol/L: 12.9271 
 
 Surface and Volume Properties
  Accessible surface: 415.02  Positive charged surface: 125.749  Negative charged surface: 289.271  Volume: 204
  Hydrophobic surface: 312.978  Hydrophilic surface: 102.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02109705
KEYORGANICS-ZINC01407057