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PUBCHEM-ZINC05430889

 MMsINC code: MMs03267828
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NCCC)C(C)C
InChI:   InChI=1/C7H15NO/c1-4-5-8-7(9)6(2)3/h6H,4-5H2,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.15246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.70299  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630244  Sterimol/B1: 2.7822  Sterimol/B2: 3.09926  Sterimol/B3: 3.2843
  Sterimol/B4: 3.66367  Sterimol/L: 12.0905 
 
 Surface and Volume Properties
  Accessible surface: 351.074  Positive charged surface: 258.831  Negative charged surface: 92.2425  Volume: 152.5
  Hydrophobic surface: 249.97  Hydrophilic surface: 101.104
 
 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.