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PUBCHEM-ZINC05715996

 MMsINC code: MMs03356854
Type: Neutral
Formula: C12H22BrNO3
SMILES:   BrCC(=O)C(NC(OC(C)(C)C)=O)CC(C)C
InChI:   InChI=1/C12H22BrNO3/c1-8(2)6-9(10(15)7-13)14-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=37.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.216 g/mol  logS: -3.80586  SlogP: 2.8898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123023  Sterimol/B1: 2.50962  Sterimol/B2: 2.67676  Sterimol/B3: 4.09187
  Sterimol/B4: 9.22976  Sterimol/L: 13.1167 
 
 Surface and Volume Properties
  Accessible surface: 527.659  Positive charged surface: 305.121  Negative charged surface: 222.539  Volume: 272.75
  Hydrophobic surface: 290.564  Hydrophilic surface: 237.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.