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NCID-ZINC01687325

 MMsINC code: MMs02320067
Type: Neutral
Formula: C5H11NO
SMILES:   O=CNCC(C)C
InChI:   InChI=1/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.231552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.39014  SlogP: 0.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134322  Sterimol/B1: 2.14682  Sterimol/B2: 2.56202  Sterimol/B3: 3.25942
  Sterimol/B4: 4.71848  Sterimol/L: 9.59806 
 
 Surface and Volume Properties
  Accessible surface: 289.72  Positive charged surface: 215.89  Negative charged surface: 73.8297  Volume: 114.75
  Hydrophobic surface: 166.984  Hydrophilic surface: 122.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.