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PUBCHEM-ZINC06020485

 MMsINC code: MMs03495570
Type: Neutral
Formula: C9H15N
SMILES:   N#CC(CCC=C(C)C)C
InChI:   InChI=1/C9H15N/c1-8(2)5-4-6-9(3)7-10/h5,9H,4,6H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -2.23267  SlogP: 2.89248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131763  Sterimol/B1: 2.30201  Sterimol/B2: 3.16921  Sterimol/B3: 3.588
  Sterimol/B4: 5.20006  Sterimol/L: 11.8419 
 
 Surface and Volume Properties
  Accessible surface: 373.566  Positive charged surface: 241.674  Negative charged surface: 131.892  Volume: 166.625
  Hydrophobic surface: 267.139  Hydrophilic surface: 106.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.