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PUBCHEM-ZINC06037601

 MMsINC code: MMs03507657
Type: Neutral
Formula: C5H11N
SMILES:   N1CC(CC1)C
InChI:   InChI=1/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.11163  SlogP: 0.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287465  Sterimol/B1: 2.81816  Sterimol/B2: 3.11567  Sterimol/B3: 3.23652
  Sterimol/B4: 3.94143  Sterimol/L: 8.11787 
 
 Surface and Volume Properties
  Accessible surface: 264.083  Positive charged surface: 222.886  Negative charged surface: 41.1978  Volume: 104.125
  Hydrophobic surface: 209.915  Hydrophilic surface: 54.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03507658
PUBCHEM-ZINC06037601