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ACROSORGANICS-ZINC01641058

 MMsINC code: MMs00010085
Type: Neutral
Formula: C4H11NO
SMILES:   OCCN(C)C
InChI:   InChI=1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.71411  SlogP: -0.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208942  Sterimol/B1: 1.983  Sterimol/B2: 2.91205  Sterimol/B3: 3.00086
  Sterimol/B4: 4.62771  Sterimol/L: 8.44241 
 
 Surface and Volume Properties
  Accessible surface: 272.096  Positive charged surface: 251.862  Negative charged surface: 20.234  Volume: 102
  Hydrophobic surface: 219.067  Hydrophilic surface: 53.029
 
 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


MMs00010086
ACROSORGANICS-ZINC01641058