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PUBCHEM-ZINC05932740

 MMsINC code: MMs03450664
Type: Ionized
Formula: C12H10BrCl2N2O4-
SMILES:   Brc1nc2c(n1C1OC(CO)C(O)C1[O-])cc(Cl)cc2Cl
InChI:   InChI=1/C12H10BrCl2N2O4/c13-12-16-8-5(15)1-4(14)2-6(8)17(12)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-19H,3H2/q-1/t7-,9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7891 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: 0.0710238  Sterimol/B1: 2.66569  Sterimol/B2: 3.61847  Sterimol/B3: 4.07489
  Sterimol/B4: 6.26891  Sterimol/L: 13.5698 
 
 Surface and Volume Properties
  Accessible surface: 494.265  Positive charged surface: 172.8  Negative charged surface: 321.464  Volume: 278
  Hydrophobic surface: 362.275  Hydrophilic surface: 131.99
 
 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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MMs03450663
PUBCHEM-ZINC05932740