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NCID-ZINC05328067

 MMsINC code: MMs02451281
Type: Neutral
Formula: C15H22BrNO3
SMILES:   BrC1CC2C(NC(=O)C2(O)CC2CCCCC2=O)CC1
InChI:   InChI=1/C15H22BrNO3/c16-10-5-6-12-11(7-10)15(20,14(19)17-12)8-9-3-1-2-4-13(9)18/h9-12,20H,1-8H2,(H,17,19)/t9-,10-,11-,12+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.249 g/mol  logS: -2.87254  SlogP: 2.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851665  Sterimol/B1: 2.71776  Sterimol/B2: 3.2252  Sterimol/B3: 4.0698
  Sterimol/B4: 5.95896  Sterimol/L: 14.6783 
 
 Surface and Volume Properties
  Accessible surface: 508.648  Positive charged surface: 318.183  Negative charged surface: 190.465  Volume: 288.625
  Hydrophobic surface: 325.34  Hydrophilic surface: 183.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.