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ASINEX-ZINC04566975

 MMsINC code: MMs00352671
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0473 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: 0.14446  Sterimol/B1: 3.69227  Sterimol/B2: 3.7198  Sterimol/B3: 3.78715
  Sterimol/B4: 4.02509  Sterimol/L: 12.8104 
 
 Surface and Volume Properties
  Accessible surface: 432.254  Positive charged surface: 347.17  Negative charged surface: 85.0838  Volume: 229.5
  Hydrophobic surface: 409.645  Hydrophilic surface: 22.609
 
 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


MMs00352672
ASINEX-ZINC04566975