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ACDBLOCKS-ZINC03732255

 MMsINC code: MMs00001446
Type: Tautomer
Formula: C8H17N
SMILES:   N1CCCC1C(CC)C
InChI:   InChI=1/C8H17N/c1-3-7(2)8-5-4-6-9-8/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)=14.8175 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: 0.135317  Sterimol/B1: 2.68821  Sterimol/B2: 2.74761  Sterimol/B3: 3.49029
  Sterimol/B4: 4.57346  Sterimol/L: 10.4569 
 
 Surface and Volume Properties
  Accessible surface: 337.338  Positive charged surface: 268.593  Negative charged surface: 68.7451  Volume: 154
  Hydrophobic surface: 276.604  Hydrophilic surface: 60.734
 
 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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Parent related molecule:


MMs00001445
ACDBLOCKS-ZINC03732255