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PUBCHEM-ZINC05382472

 MMsINC code: MMs03253001
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N1CCCC1)C1CCCC1
InChI:   InChI=1/C10H17NO/c12-10(9-5-1-2-6-9)11-7-3-4-8-11/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.5488  SlogP: 1.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992977  Sterimol/B1: 2.36103  Sterimol/B2: 2.683  Sterimol/B3: 3.62792
  Sterimol/B4: 5.08572  Sterimol/L: 11.8767 
 
 Surface and Volume Properties
  Accessible surface: 380.388  Positive charged surface: 304.845  Negative charged surface: 75.543  Volume: 181.5
  Hydrophobic surface: 350.294  Hydrophilic surface: 30.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.