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PUBCHEM-ZINC03013071

 MMsINC code: MMs02979675
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(CC(N)C)C
InChI:   InChI=1/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.17026  SlogP: 0.3127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126891  Sterimol/B1: 2.45551  Sterimol/B2: 2.74414  Sterimol/B3: 2.90268
  Sterimol/B4: 4.22182  Sterimol/L: 9.5295 
 
 Surface and Volume Properties
  Accessible surface: 293.608  Positive charged surface: 210.624  Negative charged surface: 82.9848  Volume: 113.75
  Hydrophobic surface: 185.022  Hydrophilic surface: 108.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02979676
PUBCHEM-ZINC03013071