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PUBCHEM-ZINC02037636

 MMsINC code: MMs02862084
Type: Neutral
Formula: C11H21N
SMILES:   N(C(CCC=C(C)C)C)CC=C
InChI:   InChI=1/C11H21N/c1-5-9-12-11(4)8-6-7-10(2)3/h5,7,11-12H,1,6,8-9H2,2-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -2.04854  SlogP: 2.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109068  Sterimol/B1: 2.15676  Sterimol/B2: 3.07848  Sterimol/B3: 3.63141
  Sterimol/B4: 7.14071  Sterimol/L: 13.0466 
 
 Surface and Volume Properties
  Accessible surface: 448.774  Positive charged surface: 314.481  Negative charged surface: 134.293  Volume: 210
  Hydrophobic surface: 346.564  Hydrophilic surface: 102.21
 
 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


MMs02862085
PUBCHEM-ZINC02037636