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ACROSORGANICS-ZINC03860310

 MMsINC code: MMs00015348
Type: Neutral
Formula: C8H18N+
SMILES:   [NH3+]C1CCCCCCC1
InChI:   InChI=1/C8H17N/c9-8-6-4-2-1-3-5-7-8/h8H,1-7,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.75909  SlogP: 1.3412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259316  Sterimol/B1: 2.35126  Sterimol/B2: 3.93664  Sterimol/B3: 4.15274
  Sterimol/B4: 4.24615  Sterimol/L: 9.06625 
 
 Surface and Volume Properties
  Accessible surface: 328.412  Positive charged surface: 288.758  Negative charged surface: 39.6543  Volume: 153.875
  Hydrophobic surface: 262.528  Hydrophilic surface: 65.884
 
 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


MMs00015349
ACROSORGANICS-ZINC03860310