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PUBCHEM-ZINC06412117

 MMsINC code: MMs03715314
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)=-2.00432 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: 0.140554  Sterimol/B1: 2.7107  Sterimol/B2: 3.12573  Sterimol/B3: 3.33512
  Sterimol/B4: 5.17189  Sterimol/L: 10.0361 
 
 Surface and Volume Properties
  Accessible surface: 339.093  Positive charged surface: 266.085  Negative charged surface: 73.0079  Volume: 154.625
  Hydrophobic surface: 287.359  Hydrophilic surface: 51.734
 
 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


MMs03715315
PUBCHEM-ZINC06412117