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PUBCHEM-ZINC03733541

 MMsINC code: MMs03062343
Type: Neutral
Formula: C8H17N
SMILES:   N1CCC(C)C1CCC
InChI:   InChI=1/C8H17N/c1-3-4-8-7(2)5-6-9-8/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15583  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131614  Sterimol/B1: 2.54885  Sterimol/B2: 3.42694  Sterimol/B3: 3.6784
  Sterimol/B4: 4.14735  Sterimol/L: 10.7678 
 
 Surface and Volume Properties
  Accessible surface: 341.935  Positive charged surface: 282.265  Negative charged surface: 59.6701  Volume: 156.375
  Hydrophobic surface: 280.149  Hydrophilic surface: 61.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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


MMs03062344
PUBCHEM-ZINC03733541