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ENAMINE-ZINC02451947

 MMsINC code: MMs01251141
Type: Neutral
Formula: C9H16BrNO
SMILES:   BrCCNCC1CCCCC1=O
InChI:   InChI=1/C9H16BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8,11H,1-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.137 g/mol  logS: -1.48836  SlogP: 1.7302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784602  Sterimol/B1: 2.5639  Sterimol/B2: 2.98804  Sterimol/B3: 3.26947
  Sterimol/B4: 4.77037  Sterimol/L: 13.9595 
 
 Surface and Volume Properties
  Accessible surface: 420.131  Positive charged surface: 268.101  Negative charged surface: 152.03  Volume: 201.125
  Hydrophobic surface: 281.929  Hydrophilic surface: 138.202
 
 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


MMs01251142
ENAMINE-ZINC02451947