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PUBCHEM-ZINC03635251

 MMsINC code: MMs03029382
Type: Neutral
Formula: C7H15N
SMILES:   N1CC(CCC1)CC
InChI:   InChI=1/C7H15N/c1-2-7-4-3-5-8-6-7/h7-8H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.14539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.82862  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162848  Sterimol/B1: 2.72113  Sterimol/B2: 3.13863  Sterimol/B3: 3.31281
  Sterimol/B4: 3.95664  Sterimol/L: 10.0708 
 
 Surface and Volume Properties
  Accessible surface: 309.263  Positive charged surface: 257.442  Negative charged surface: 51.8203  Volume: 138
  Hydrophobic surface: 258.91  Hydrophilic surface: 50.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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


MMs03029383
PUBCHEM-ZINC03635251