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PUBCHEM-ZINC02598947

 MMsINC code: MMs02905680
Type: Neutral
Formula: C6H13N
SMILES:   NCC1CCCC1
InChI:   InChI=1/C6H13N/c7-5-6-3-1-2-4-6/h6H,1-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.94105  SlogP: 1.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176386  Sterimol/B1: 2.53588  Sterimol/B2: 2.86325  Sterimol/B3: 2.91889
  Sterimol/B4: 4.54275  Sterimol/L: 9.12712 
 
 Surface and Volume Properties
  Accessible surface: 291.304  Positive charged surface: 248.031  Negative charged surface: 43.2733  Volume: 120.125
  Hydrophobic surface: 228.726  Hydrophilic surface: 62.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02905681
PUBCHEM-ZINC02598947