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ACROSORGANICS-ZINC01718834

 MMsINC code: MMs00011618
Type: Neutral
Formula: C8H16N+
SMILES:   [NH2+]1CC2CCC(CC2)C1
InChI:   InChI=1/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2/p+1/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -0.59051  SlogP: 0.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.760872  Sterimol/B1: 2.20655  Sterimol/B2: 3.16868  Sterimol/B3: 4.70369
  Sterimol/B4: 4.90641  Sterimol/L: 7.83881 
 
 Surface and Volume Properties
  Accessible surface: 307.975  Positive charged surface: 278.531  Negative charged surface: 29.4442  Volume: 147.25
  Hydrophobic surface: 261.451  Hydrophilic surface: 46.524
 
 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


MMs00011619
ACROSORGANICS-ZINC01718834