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PUBCHEM-ZINC03923489

 MMsINC code: MMs03084663
Type: Neutral
Formula: C12H11BrCl2N2O4
SMILES:   Brc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=95.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.04 g/mol  logS: -4.42389  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135502  Sterimol/B1: 3.5171  Sterimol/B2: 3.90169  Sterimol/B3: 5.62119
  Sterimol/B4: 6.23387  Sterimol/L: 12.7301 
 
 Surface and Volume Properties
  Accessible surface: 499.127  Positive charged surface: 211.351  Negative charged surface: 287.776  Volume: 276.625
  Hydrophobic surface: 331.24  Hydrophilic surface: 167.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03084664
PUBCHEM-ZINC03923489