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PUBCHEM-ZINC05639301

 MMsINC code: MMs03331785
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(NCCC=1CCCCC=1)C
InChI:   InChI=1/C10H17NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h5H,2-4,6-8H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.44161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.73782  SlogP: 2.013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774352  Sterimol/B1: 3.36462  Sterimol/B2: 3.37835  Sterimol/B3: 3.59605
  Sterimol/B4: 3.6671  Sterimol/L: 13.5126 
 
 Surface and Volume Properties
  Accessible surface: 402.305  Positive charged surface: 296.618  Negative charged surface: 105.687  Volume: 187
  Hydrophobic surface: 333.206  Hydrophilic surface: 69.099
 
 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.