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PUBCHEM-ZINC00402074

 MMsINC code: MMs02676072
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1NCCCCCCCC1
InChI:   InChI=1/C9H17NO/c11-9-7-5-3-1-2-4-6-8-10-9/h1-8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.94484  SlogP: 1.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21457  Sterimol/B1: 2.52949  Sterimol/B2: 3.03224  Sterimol/B3: 3.22839
  Sterimol/B4: 5.44585  Sterimol/L: 10.0341 
 
 Surface and Volume Properties
  Accessible surface: 340.386  Positive charged surface: 266.625  Negative charged surface: 73.7603  Volume: 170.375
  Hydrophobic surface: 297.79  Hydrophilic surface: 42.596
 
 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.