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PUBCHEM-ZINC05966348

 MMsINC code: MMs03466136
Type: Neutral
Formula: C9H17N
SMILES:   N1(CCCC(CCC1)=C)C
InChI:   InChI=1/C9H17N/c1-9-5-3-7-10(2)8-4-6-9/h1,3-8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -0.62392  SlogP: 2.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446583  Sterimol/B1: 3.022  Sterimol/B2: 4.04879  Sterimol/B3: 4.06214
  Sterimol/B4: 4.16039  Sterimol/L: 8.7972 
 
 Surface and Volume Properties
  Accessible surface: 339.08  Positive charged surface: 277.504  Negative charged surface: 61.5758  Volume: 165.75
  Hydrophobic surface: 309.53  Hydrophilic surface: 29.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03466137
PUBCHEM-ZINC05966348