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NCID-ZINC04536509

 MMsINC code: MMs02390362
Type: Neutral
Formula: C8H18N+
SMILES:   [NH3+]C1CC(CCC1C)C
InChI:   InChI=1/C8H17N/c1-6-3-4-7(2)8(9)5-6/h6-8H,3-5,9H2,1-2H3/p+1/t6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.44564  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263762  Sterimol/B1: 2.86831  Sterimol/B2: 3.2639  Sterimol/B3: 3.77768
  Sterimol/B4: 4.81237  Sterimol/L: 9.37695 
 
 Surface and Volume Properties
  Accessible surface: 334.459  Positive charged surface: 282.007  Negative charged surface: 52.4524  Volume: 156.875
  Hydrophobic surface: 239.171  Hydrophilic surface: 95.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02390363
NCID-ZINC04536509