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NCID-ZINC05328065

 MMsINC code: MMs02451279
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)=70.8425 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: 0.10202  Sterimol/B1: 2.77034  Sterimol/B2: 2.85424  Sterimol/B3: 4.3125
  Sterimol/B4: 6.50792  Sterimol/L: 14.2391 
 
 Surface and Volume Properties
  Accessible surface: 505.82  Positive charged surface: 305.935  Negative charged surface: 199.885  Volume: 285.125
  Hydrophobic surface: 302.57  Hydrophilic surface: 203.25
 
 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.