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ASINEX-ZINC04290973

 MMsINC code: MMs00323040
Type: Neutral
Formula: C12H23NO
SMILES:   OCCCCNCCC=1CCCCC=1
InChI:   InChI=1/C12H23NO/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.96675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.52583  SlogP: 2.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04892  Sterimol/B1: 2.84152  Sterimol/B2: 3.58556  Sterimol/B3: 3.69835
  Sterimol/B4: 3.70478  Sterimol/L: 16.952 
 
 Surface and Volume Properties
  Accessible surface: 478.391  Positive charged surface: 393.748  Negative charged surface: 84.6428  Volume: 228.125
  Hydrophobic surface: 393.531  Hydrophilic surface: 84.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00323041
ASINEX-ZINC04290973