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ACROSORGANICS-ZINC03797742

 MMsINC code: MMs00015098
Type: Neutral
Formula: C7H16N+
SMILES:   [NH3+]C1CCCCCC1
InChI:   InChI=1/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -1.24387  SlogP: 0.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213288  Sterimol/B1: 2.54284  Sterimol/B2: 3.25685  Sterimol/B3: 3.46811
  Sterimol/B4: 4.75237  Sterimol/L: 8.8679 
 
 Surface and Volume Properties
  Accessible surface: 310.581  Positive charged surface: 273.811  Negative charged surface: 36.7696  Volume: 138.5
  Hydrophobic surface: 244.298  Hydrophilic surface: 66.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00015099
ACROSORGANICS-ZINC03797742