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PUBCHEM-ZINC05761763

 MMsINC code: MMs03375106
Type: Neutral
Formula: C10H19N
SMILES:   N1(CCCCC1)\C(=C\C)\CC
InChI:   InChI=1/C10H19N/c1-3-10(4-2)11-8-6-5-7-9-11/h3H,4-9H2,1-2H3/b10-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.03044  SlogP: 2.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330598  Sterimol/B1: 2.52392  Sterimol/B2: 3.01562  Sterimol/B3: 4.44046
  Sterimol/B4: 6.65499  Sterimol/L: 9.9602 
 
 Surface and Volume Properties
  Accessible surface: 372.146  Positive charged surface: 281.425  Negative charged surface: 90.7209  Volume: 185.5
  Hydrophobic surface: 327.927  Hydrophilic surface: 44.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.