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PUBCHEM-ZINC05932792

 MMsINC code: MMs03450730
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)=102.775 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: 0.0913357  Sterimol/B1: 2.89946  Sterimol/B2: 3.86166  Sterimol/B3: 5.8103
  Sterimol/B4: 5.99291  Sterimol/L: 12.7345 
 
 Surface and Volume Properties
  Accessible surface: 493.272  Positive charged surface: 211.737  Negative charged surface: 281.535  Volume: 277.875
  Hydrophobic surface: 338.17  Hydrophilic surface: 155.102
 
 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


MMs03450731
PUBCHEM-ZINC05932792