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PUBCHEM-ZINC05962647

 MMsINC code: MMs03462898
Type: Neutral
Formula: C7H16N-
SMILES:   [NH-]C(CCC(C)C)C
InChI:   InChI=1/C7H16N/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3/q-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -1.70814  SlogP: 2.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139473  Sterimol/B1: 2.052  Sterimol/B2: 3.04204  Sterimol/B3: 3.70746
  Sterimol/B4: 4.76457  Sterimol/L: 10.9886 
 
 Surface and Volume Properties
  Accessible surface: 332.152  Positive charged surface: 239.737  Negative charged surface: 92.4154  Volume: 146.125
  Hydrophobic surface: 226.778  Hydrophilic surface: 105.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.