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NCID-ZINC01635528

 MMsINC code: MMs02279259
Type: Neutral
Formula: C12H22BrNO3
SMILES:   BrC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H22BrNO3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.216 g/mol  logS: -3.97132  SlogP: 2.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097337  Sterimol/B1: 2.53354  Sterimol/B2: 2.82957  Sterimol/B3: 4.42958
  Sterimol/B4: 7.15834  Sterimol/L: 14.602 
 
 Surface and Volume Properties
  Accessible surface: 518.148  Positive charged surface: 303.16  Negative charged surface: 214.988  Volume: 272.875
  Hydrophobic surface: 254.609  Hydrophilic surface: 263.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02279260
NCID-ZINC01635528