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PUBCHEM-ZINC03652263

 MMsINC code: MMs03034408
Type: Neutral
Formula: C7H14BrNO
SMILES:   BrCC(=O)C(N)C(CC)C
InChI:   InChI=1/C7H14BrNO/c1-3-5(2)7(9)6(10)4-8/h5,7H,3-4,9H2,1-2H3/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.099 g/mol  logS: -1.95275  SlogP: 1.3238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.311044  Sterimol/B1: 2.86689  Sterimol/B2: 3.07355  Sterimol/B3: 3.552
  Sterimol/B4: 5.18981  Sterimol/L: 10.4923 
 
 Surface and Volume Properties
  Accessible surface: 371.419  Positive charged surface: 204.763  Negative charged surface: 166.656  Volume: 175.125
  Hydrophobic surface: 168.01  Hydrophilic surface: 203.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03034409
PUBCHEM-ZINC03652263