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ACROSORGANICS-ZINC01760798

MMsINC code: MMs00011900

Type: Neutral
Formula: C4H11NO2
SMILES:   O(CCN)CCO
InChI:   InChI=1/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 0.778  SlogP: -1.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129567  Sterimol/B1: 2.37512  Sterimol/B2: 2.9095  Sterimol/B3: 3.09136
  Sterimol/B4: 3.29218  Sterimol/L: 9.48954 
 
 Surface and Volume Properties
  Accessible surface: 308.263  Positive charged surface: 271.742  Negative charged surface: 36.5207  Volume: 112.5
  Hydrophobic surface: 185.797  Hydrophilic surface: 122.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00011901
ACROSORGANICS-ZINC01760798