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ASINEX-ZINC02263861

 MMsINC code: MMs00266622
Type: Neutral
Formula: C4H11NO2
SMILES:   O(CC(O)CN)C
InChI:   InChI=1/C4H11NO2/c1-7-3-4(6)2-5/h4,6H,2-3,5H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 0.778  SlogP: -1.0476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106102  Sterimol/B1: 2.78952  Sterimol/B2: 2.79486  Sterimol/B3: 3.02262
  Sterimol/B4: 3.58155  Sterimol/L: 10.4708 
 
 Surface and Volume Properties
  Accessible surface: 295.935  Positive charged surface: 254.462  Negative charged surface: 41.4727  Volume: 110.625
  Hydrophobic surface: 177.567  Hydrophilic surface: 118.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00266623
ASINEX-ZINC02263861