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NCID-ZINC01756760

 MMsINC code: MMs02365058
Type: Neutral
Formula: C4H11NO
SMILES:   O(NCC)CC
InChI:   InChI=1/C4H11NO/c1-3-5-6-4-2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: -0.08489  SlogP: 0.5474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062777  Sterimol/B1: 2.50601  Sterimol/B2: 2.59979  Sterimol/B3: 2.61279
  Sterimol/B4: 3.01536  Sterimol/L: 10.81 
 
 Surface and Volume Properties
  Accessible surface: 295.879  Positive charged surface: 233.55  Negative charged surface: 62.3297  Volume: 106
  Hydrophobic surface: 225.594  Hydrophilic surface: 70.285
 
 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: no related molecules available.