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ACROSORGANICS-ZINC00161414

MMsINC code: MMs00005964

Type: Neutral
Formula: C6H13NO
SMILES:   OCC1CCNCC1
InChI:   InChI=1/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.52529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.21635  SlogP: -0.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191989  Sterimol/B1: 2.42864  Sterimol/B2: 2.63152  Sterimol/B3: 3.0765
  Sterimol/B4: 5.08852  Sterimol/L: 9.32586 
 
 Surface and Volume Properties
  Accessible surface: 302.447  Positive charged surface: 263.839  Negative charged surface: 38.6079  Volume: 126.625
  Hydrophobic surface: 223.309  Hydrophilic surface: 79.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00005965
ACROSORGANICS-ZINC00161414