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NCID-ZINC01705954

 MMsINC code: MMs02334398
Type: Ionized
Formula: C14H7BrNO3-
SMILES:   Brc1cc-2c(cc1N)C(=O)c1c-2c(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H8BrNO3/c15-10-4-8-9(5-11(10)16)13(17)6-2-1-3-7(12(6)8)14(18)19/h1-5H,16H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.118 g/mol  logS: -5.27969  SlogP: 1.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938601  Sterimol/B1: 2.70674  Sterimol/B2: 2.91331  Sterimol/B3: 4.08679
  Sterimol/B4: 5.83676  Sterimol/L: 12.6973 
 
 Surface and Volume Properties
  Accessible surface: 451.568  Positive charged surface: 165.524  Negative charged surface: 275.564  Volume: 237
  Hydrophobic surface: 280.183  Hydrophilic surface: 171.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02334397
NCID-ZINC01705954