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PUBCHEM-ZINC05700526

 MMsINC code: MMs03353019
Type: Neutral
Formula: C12H20BrN
SMILES:   BrC1C2CC3CC1(CC(C2)C3)CNC
InChI:   InChI=1/C12H20BrN/c1-14-7-12-5-8-2-9(6-12)4-10(3-8)11(12)13/h8-11,14H,2-7H2,1H3/t8-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=45.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.203 g/mol  logS: -3.02661  SlogP: 3.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280383  Sterimol/B1: 3.80187  Sterimol/B2: 3.88945  Sterimol/B3: 3.9369
  Sterimol/B4: 4.77274  Sterimol/L: 10.992 
 
 Surface and Volume Properties
  Accessible surface: 401.523  Positive charged surface: 300.232  Negative charged surface: 101.291  Volume: 222.75
  Hydrophobic surface: 326.309  Hydrophilic surface: 75.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03353020
PUBCHEM-ZINC05700526