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ACROSORGANICS-ZINC02563311

MMsINC code: MMs00014378

Type: Neutral
Formula: C5H13NO
SMILES:   O(CCC)CCN
InChI:   InChI=1/C5H13NO/c1-2-4-7-5-3-6/h2-6H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.78872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.04648  SlogP: 0.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710978  Sterimol/B1: 2.6117  Sterimol/B2: 2.93248  Sterimol/B3: 2.93987
  Sterimol/B4: 3.36364  Sterimol/L: 10.8084 
 
 Surface and Volume Properties
  Accessible surface: 316.605  Positive charged surface: 269.563  Negative charged surface: 47.0423  Volume: 119.875
  Hydrophobic surface: 227.5  Hydrophilic surface: 89.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00014379
ACROSORGANICS-ZINC02563311