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PUBCHEM-ZINC05030728

 MMsINC code: MMs03190785
Type: Neutral
Formula: C14H8BrCl2NO3
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)

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Potential Energy
Epot(MMFF94)=69.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.032 g/mol  logS: -5.88324  SlogP: 4.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018717  Sterimol/B1: 2.097  Sterimol/B2: 2.9934  Sterimol/B3: 3.4308
  Sterimol/B4: 6.68774  Sterimol/L: 16.8156 
 
 Surface and Volume Properties
  Accessible surface: 525.134  Positive charged surface: 176.484  Negative charged surface: 348.65  Volume: 280.5
  Hydrophobic surface: 413.691  Hydrophilic surface: 111.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03190786
PUBCHEM-ZINC05030728