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PUBCHEM-ZINC02038048

 MMsINC code: MMs02862388
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(CCCC)CC
InChI:   InChI=1/C8H17NO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.95229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.34088  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115048  Sterimol/B1: 2.64035  Sterimol/B2: 3.57727  Sterimol/B3: 3.90174
  Sterimol/B4: 4.917  Sterimol/L: 11.1177 
 
 Surface and Volume Properties
  Accessible surface: 368.455  Positive charged surface: 272.035  Negative charged surface: 96.4199  Volume: 165.5
  Hydrophobic surface: 232.139  Hydrophilic surface: 136.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.