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PUBCHEM-ZINC05759928

 MMsINC code: MMs03373536
Type: Neutral
Formula: C10H17BrN2O4
SMILES:   BrCC(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C10H17BrN2O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.16 g/mol  logS: -2.58447  SlogP: 0.113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128994  Sterimol/B1: 2.11188  Sterimol/B2: 3.16808  Sterimol/B3: 3.45789
  Sterimol/B4: 7.31456  Sterimol/L: 15.4101 
 
 Surface and Volume Properties
  Accessible surface: 492.711  Positive charged surface: 271.979  Negative charged surface: 220.732  Volume: 247.875
  Hydrophobic surface: 193.733  Hydrophilic surface: 298.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03373537
PUBCHEM-ZINC05759928