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PUBCHEM-ZINC05839570

 MMsINC code: MMs03409970
Type: Neutral
Formula: C8H17N
SMILES:   N1CC(CCC1)CCC
InChI:   InChI=1/C8H17N/c1-2-4-8-5-3-6-9-7-8/h8-9H,2-7H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.05917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.34384  SlogP: 1.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100348  Sterimol/B1: 2.64535  Sterimol/B2: 3.11088  Sterimol/B3: 3.69832
  Sterimol/B4: 3.77498  Sterimol/L: 11.253 
 
 Surface and Volume Properties
  Accessible surface: 341.105  Positive charged surface: 287.976  Negative charged surface: 53.1286  Volume: 154.375
  Hydrophobic surface: 285.555  Hydrophilic surface: 55.55
 
 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


MMs03409971
PUBCHEM-ZINC05839570