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ASINEX-ZINC00205040

 MMsINC code: MMs00091967
Type: Ionized
Formula: C16H9BrNO3-
SMILES:   Brc1cc2c(nc(cc2C(=O)[O-])-c2cc(O)ccc2)cc1
InChI:   InChI=1/C16H10BrNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.156 g/mol  logS: -5.32689  SlogP: 2.7334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147016  Sterimol/B1: 2.097  Sterimol/B2: 3.3647  Sterimol/B3: 4.55971
  Sterimol/B4: 5.78029  Sterimol/L: 15.7345 
 
 Surface and Volume Properties
  Accessible surface: 508.619  Positive charged surface: 190.455  Negative charged surface: 308.389  Volume: 270.75
  Hydrophobic surface: 361.662  Hydrophilic surface: 146.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00091966
ASINEX-ZINC00205040