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PUBCHEM-ZINC06778160

 MMsINC code: MMs03858432
Type: Neutral
Formula: C9H19NO2
SMILES:   O(CC(=O)NCCCCC)CC
InChI:   InChI=1/C9H19NO2/c1-3-5-6-7-10-9(11)8-12-4-2/h3-8H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.79238  SlogP: 1.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225672  Sterimol/B1: 2.37497  Sterimol/B2: 2.37583  Sterimol/B3: 2.91044
  Sterimol/B4: 2.99069  Sterimol/L: 17.0082 
 
 Surface and Volume Properties
  Accessible surface: 446.996  Positive charged surface: 353.21  Negative charged surface: 93.7858  Volume: 194.375
  Hydrophobic surface: 340.843  Hydrophilic surface: 106.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.