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PUBCHEM-ZINC05309016

 MMsINC code: MMs03236538
Type: Neutral
Formula: C9H15N
SMILES:   n1(cccc1)CCCCC
InChI:   InChI=1/C9H15N/c1-2-3-4-7-10-8-5-6-9-10/h5-6,8-9H,2-4,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.40465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -1.28153  SlogP: 2.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751939  Sterimol/B1: 2.69397  Sterimol/B2: 3.18579  Sterimol/B3: 3.61634
  Sterimol/B4: 3.61827  Sterimol/L: 12.6539 
 
 Surface and Volume Properties
  Accessible surface: 373.948  Positive charged surface: 260.428  Negative charged surface: 113.519  Volume: 166.375
  Hydrophobic surface: 318.103  Hydrophilic surface: 55.845
 
 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.