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PUBCHEM-ZINC05932792

 MMsINC code: MMs03450731
Type: Ionized
Formula: C12H10BrCl2N2O4-
SMILES:   Brc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H10BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-19H,3H2/q-1/t8-,9+,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.032 g/mol  logS: -4.49541  SlogP: 2.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134905  Sterimol/B1: 3.31503  Sterimol/B2: 4.05993  Sterimol/B3: 5.67971
  Sterimol/B4: 5.82225  Sterimol/L: 13.2654 
 
 Surface and Volume Properties
  Accessible surface: 511.881  Positive charged surface: 181.411  Negative charged surface: 330.47  Volume: 279
  Hydrophobic surface: 373.316  Hydrophilic surface: 138.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03450730
PUBCHEM-ZINC05932792