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PUBCHEM-ZINC06424620

 MMsINC code: MMs03724268
Type: Neutral
Formula: C8H17N
SMILES:   N1C(CCCC1C)CC
InChI:   InChI=1/C8H17N/c1-3-8-6-4-5-7(2)9-8/h7-9H,3-6H2,1-2H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.47957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.96782  SlogP: 1.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22463  Sterimol/B1: 2.9328  Sterimol/B2: 3.10478  Sterimol/B3: 3.42489
  Sterimol/B4: 4.32105  Sterimol/L: 10.1365 
 
 Surface and Volume Properties
  Accessible surface: 330.072  Positive charged surface: 260.675  Negative charged surface: 69.3972  Volume: 154.25
  Hydrophobic surface: 275.45  Hydrophilic surface: 54.622
 
 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


MMs03724269
PUBCHEM-ZINC06424620