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ASINEX-ZINC04566976

 MMsINC code: MMs00352673
Type: Neutral
Formula: C13H23NO
SMILES:   O=C1CCCCCC1CN1CCCCC1
InChI:   InChI=1/C13H23NO/c15-13-8-4-1-3-7-12(13)11-14-9-5-2-6-10-14/h12H,1-11H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -1.79515  SlogP: 2.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135888  Sterimol/B1: 3.52339  Sterimol/B2: 3.69276  Sterimol/B3: 3.72141
  Sterimol/B4: 3.97181  Sterimol/L: 12.7545 
 
 Surface and Volume Properties
  Accessible surface: 431.121  Positive charged surface: 343.813  Negative charged surface: 87.3083  Volume: 230.125
  Hydrophobic surface: 407.318  Hydrophilic surface: 23.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00352674
ASINEX-ZINC04566976