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ACROSORGANICS-ZINC01586308

MMsINC code: MMs00009527

Type: Neutral
Formula: C5H13N
SMILES:   NCCCCC
InChI:   InChI=1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-5.33791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.84132  SlogP: 1.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811254  Sterimol/B1: 2.45505  Sterimol/B2: 2.50331  Sterimol/B3: 2.65588
  Sterimol/B4: 3.03803  Sterimol/L: 10.6865 
 
 Surface and Volume Properties
  Accessible surface: 296.101  Positive charged surface: 244.332  Negative charged surface: 51.769  Volume: 113.75
  Hydrophobic surface: 204.572  Hydrophilic surface: 91.529
 
 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


MMs00009528
ACROSORGANICS-ZINC01586308