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PUBCHEM-ZINC05890398

 MMsINC code: MMs03431383
Type: Neutral
Formula: C12H11BrCl2N2O3
SMILES:   Brc1nc2cc(Cl)c(Cl)cc2n1C1OC(C)C(O)C1O
InChI:   InChI=1/C12H11BrCl2N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(15)5(14)2-7(8)16-12(17)13/h2-4,9-11,18-19H,1H3/t4-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=78.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.041 g/mol  logS: -4.95364  SlogP: 2.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108367  Sterimol/B1: 2.56729  Sterimol/B2: 3.35954  Sterimol/B3: 4.51967
  Sterimol/B4: 6.69747  Sterimol/L: 14.2964 
 
 Surface and Volume Properties
  Accessible surface: 505.394  Positive charged surface: 215.619  Negative charged surface: 289.775  Volume: 274.875
  Hydrophobic surface: 371.428  Hydrophilic surface: 133.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.