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PUBCHEM-ZINC05030728

 MMsINC code: MMs03190786
Type: Ionized
Formula: C14H7BrCl2NO3-
SMILES:   Brc1cc(C(=O)[O-])c(NC(=O)c2cc(Cl)c(Cl)cc2)cc1
InChI:   InChI=1/C14H8BrCl2NO3/c15-8-2-4-12(9(6-8)14(20)21)18-13(19)7-1-3-10(16)11(17)5-7/h1-6H,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.024 g/mol  logS: -6.14369  SlogP: 3.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176083  Sterimol/B1: 2.15654  Sterimol/B2: 2.57222  Sterimol/B3: 3.47362
  Sterimol/B4: 6.52286  Sterimol/L: 17.021 
 
 Surface and Volume Properties
  Accessible surface: 522.17  Positive charged surface: 146.735  Negative charged surface: 375.435  Volume: 281.25
  Hydrophobic surface: 418.058  Hydrophilic surface: 104.112
 
 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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MMs03190785
PUBCHEM-ZINC05030728