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PUBCHEM-ZINC05577283

 MMsINC code: MMs03312399
Type: Neutral
Formula: C10H17NO
SMILES:   O=C1C2C(N(CC1)C)CCCC2
InChI:   InChI=1/C10H17NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -0.87639  SlogP: 1.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142266  Sterimol/B1: 2.14429  Sterimol/B2: 2.90394  Sterimol/B3: 2.90711
  Sterimol/B4: 6.88285  Sterimol/L: 10.0891 
 
 Surface and Volume Properties
  Accessible surface: 356.034  Positive charged surface: 289.23  Negative charged surface: 66.8043  Volume: 178.875
  Hydrophobic surface: 317.94  Hydrophilic surface: 38.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03312400
PUBCHEM-ZINC05577283