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PUBCHEM-ZINC06031475

 MMsINC code: MMs03504040
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1CC(C=C(C1)C)C
InChI:   InChI=1/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3/t7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.50373  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261198  Sterimol/B1: 2.49825  Sterimol/B2: 3.017  Sterimol/B3: 4.45076
  Sterimol/B4: 5.47098  Sterimol/L: 9.38737 
 
 Surface and Volume Properties
  Accessible surface: 339.344  Positive charged surface: 230.072  Negative charged surface: 109.271  Volume: 155.875
  Hydrophobic surface: 245.557  Hydrophilic surface: 93.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.