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PUBCHEM-ZINC05828310

 MMsINC code: MMs03403842
Type: Neutral
Formula: C8H18Br2N2O2
SMILES:   BrCCNCC(O)C(O)CNCCBr
InChI:   InChI=1/C8H18Br2N2O2/c9-1-3-11-5-7(13)8(14)6-12-4-2-10/h7-8,11-14H,1-6H2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.052 g/mol  logS: -0.9064  SlogP: -0.3228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460439  Sterimol/B1: 2.40046  Sterimol/B2: 2.89443  Sterimol/B3: 3.24548
  Sterimol/B4: 3.7756  Sterimol/L: 18.6229 
 
 Surface and Volume Properties
  Accessible surface: 519.238  Positive charged surface: 291.019  Negative charged surface: 228.219  Volume: 247.5
  Hydrophobic surface: 230.166  Hydrophilic surface: 289.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03403843
PUBCHEM-ZINC05828310