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ACROSORGANICS-ZINC06661317

 MMsINC code: MMs00018910
Type: Neutral
Formula: C6H16N+
SMILES:   [NH3+]CCC(C)(C)C
InChI:   InChI=1/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -1.33215  SlogP: 0.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296792  Sterimol/B1: 2.39286  Sterimol/B2: 2.39894  Sterimol/B3: 4.15546
  Sterimol/B4: 4.90613  Sterimol/L: 9.4595 
 
 Surface and Volume Properties
  Accessible surface: 310.499  Positive charged surface: 260.405  Negative charged surface: 50.0939  Volume: 132.875
  Hydrophobic surface: 184.878  Hydrophilic surface: 125.621
 
 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


MMs00018911
ACROSORGANICS-ZINC06661317