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PUBCHEM-ZINC03635252

 MMsINC code: MMs03029384
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.16774 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: 0.143785  Sterimol/B1: 2.69972  Sterimol/B2: 3.1359  Sterimol/B3: 3.43891
  Sterimol/B4: 4.05501  Sterimol/L: 10.0902 
 
 Surface and Volume Properties
  Accessible surface: 307.945  Positive charged surface: 259.273  Negative charged surface: 48.6714  Volume: 137
  Hydrophobic surface: 255.735  Hydrophilic surface: 52.21
 
 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


MMs03029385
PUBCHEM-ZINC03635252