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ACROSORGANICS-ZINC00388483

 MMsINC code: MMs00007034
Type: Neutral
Formula: C5H11NO
SMILES:   O=CN(CC)CC
InChI:   InChI=1/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.06465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.20782  SlogP: 0.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210761  Sterimol/B1: 2.2167  Sterimol/B2: 2.6624  Sterimol/B3: 3.32568
  Sterimol/B4: 4.6636  Sterimol/L: 9.00078 
 
 Surface and Volume Properties
  Accessible surface: 286.616  Positive charged surface: 212.701  Negative charged surface: 73.9147  Volume: 115.875
  Hydrophobic surface: 188.948  Hydrophilic surface: 97.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.