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PUBCHEM-ZINC01529508

 MMsINC code: MMs02812905
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC)CCCCC
InChI:   InChI=1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.03922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.5179  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404291  Sterimol/B1: 2.37495  Sterimol/B2: 2.37584  Sterimol/B3: 2.62724
  Sterimol/B4: 3.27823  Sterimol/L: 13.348 
 
 Surface and Volume Properties
  Accessible surface: 356.026  Positive charged surface: 293.085  Negative charged surface: 62.9412  Volume: 147.625
  Hydrophobic surface: 279.018  Hydrophilic surface: 77.008
 
 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.