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ACROSORGANICS-ZINC01555605

 MMsINC code: MMs00009182
Type: Neutral
Formula: C4H11NO
SMILES:   O(CCCN)C
InChI:   InChI=1/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.37369  SlogP: -0.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711969  Sterimol/B1: 2.49607  Sterimol/B2: 2.69707  Sterimol/B3: 2.72185
  Sterimol/B4: 2.83793  Sterimol/L: 10.4835 
 
 Surface and Volume Properties
  Accessible surface: 285.926  Positive charged surface: 256.561  Negative charged surface: 29.3648  Volume: 104.25
  Hydrophobic surface: 209.324  Hydrophilic surface: 76.602
 
 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


MMs00009183
ACROSORGANICS-ZINC01555605