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NCID-ZINC05519444

 MMsINC code: MMs02470087
Type: Neutral
Formula: C8H12BrNO
SMILES:   BrC1C2N(C(CC1=O)CC2)C
InChI:   InChI=1/C8H12BrNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5-,6+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.094 g/mol  logS: -1.49645  SlogP: 1.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479897  Sterimol/B1: 2.70791  Sterimol/B2: 4.07133  Sterimol/B3: 4.09507
  Sterimol/B4: 4.45586  Sterimol/L: 9.09254 
 
 Surface and Volume Properties
  Accessible surface: 346.074  Positive charged surface: 210.571  Negative charged surface: 135.504  Volume: 171
  Hydrophobic surface: 231.849  Hydrophilic surface: 114.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02470088
NCID-ZINC05519444