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PUBCHEM-ZINC06495244

 MMsINC code: MMs03767852
Type: Neutral
Formula: C7H14N-
SMILES:   [N-]1CC(CC(C1)C)C
InChI:   InChI=1/C7H14N/c1-6-3-7(2)5-8-4-6/h6-7H,3-5H2,1-2H3/q-1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.196 g/mol  logS: -0.53956  SlogP: 2.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279288  Sterimol/B1: 2.33315  Sterimol/B2: 2.55622  Sterimol/B3: 3.94136
  Sterimol/B4: 4.70367  Sterimol/L: 8.9057 
 
 Surface and Volume Properties
  Accessible surface: 299.787  Positive charged surface: 214.602  Negative charged surface: 85.1848  Volume: 134.25
  Hydrophobic surface: 244.174  Hydrophilic surface: 55.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.