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PUBCHEM-ZINC03923489

 MMsINC code: MMs03084664
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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Potential Energy
Epot(MMFF94)=55.5631 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: 0.16811  Sterimol/B1: 3.58214  Sterimol/B2: 4.20523  Sterimol/B3: 5.64342
  Sterimol/B4: 6.00435  Sterimol/L: 13.1724 
 
 Surface and Volume Properties
  Accessible surface: 514.276  Positive charged surface: 179.709  Negative charged surface: 334.567  Volume: 277.125
  Hydrophobic surface: 362.853  Hydrophilic surface: 151.423
 
 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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Parent related molecule:


MMs03084663
PUBCHEM-ZINC03923489