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PUBCHEM-ZINC03733539

 MMsINC code: MMs03062339
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.63553 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: 0.126969  Sterimol/B1: 2.86737  Sterimol/B2: 3.1373  Sterimol/B3: 3.89835
  Sterimol/B4: 4.1601  Sterimol/L: 10.7803 
 
 Surface and Volume Properties
  Accessible surface: 343.735  Positive charged surface: 278.974  Negative charged surface: 64.761  Volume: 157.125
  Hydrophobic surface: 279.641  Hydrophilic surface: 64.094
 
 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


MMs03062340
PUBCHEM-ZINC03733539