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CHEMBRIDGE-ZINC04949056

 MMsINC code: MMs00813017
Type: Neutral
Formula: C10H9BrCl3NO4
SMILES:   BrC(C(O)c1ccc([N+](=O)[O-])cc1)C(O)C(Cl)(Cl)Cl
InChI:   InChI=1/C10H9BrCl3NO4/c11-7(9(17)10(12,13)14)8(16)5-1-3-6(4-2-5)15(18)19/h1-4,7-9,16-17H/t7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.448 g/mol  logS: -5.24488  SlogP: 4.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972579  Sterimol/B1: 2.66304  Sterimol/B2: 3.07389  Sterimol/B3: 4.61596
  Sterimol/B4: 4.80376  Sterimol/L: 14.9248 
 
 Surface and Volume Properties
  Accessible surface: 478.977  Positive charged surface: 119.959  Negative charged surface: 359.018  Volume: 261.875
  Hydrophobic surface: 136.022  Hydrophilic surface: 342.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00813018
CHEMBRIDGE-ZINC04949056