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CHEMSTAR-ZINC03164663

 MMsINC code: MMs01085234
Type: Neutral
Formula: C8H18N+
SMILES:   [N+](CC1CCC1)(C)(C)C
InChI:   InChI=1/C8H18N/c1-9(2,3)7-8-5-4-6-8/h8H,4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -0.50198  SlogP: 1.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239207  Sterimol/B1: 1.969  Sterimol/B2: 3.37277  Sterimol/B3: 3.39372
  Sterimol/B4: 4.80772  Sterimol/L: 10.2357 
 
 Surface and Volume Properties
  Accessible surface: 335.059  Positive charged surface: 188.953  Negative charged surface: 0  Volume: 157.625
  Hydrophobic surface: 280.483  Hydrophilic surface: 54.576
 
 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: no related molecules available.