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NCID-ZINC01765722

 MMsINC code: MMs02369584
Type: Neutral
Formula: C14H25NO2
SMILES:   OC1CCCCC1N(C(=O)C1CCCCC1)C
InChI:   InChI=1/C14H25NO2/c1-15(12-9-5-6-10-13(12)16)14(17)11-7-3-2-4-8-11/h11-13,16H,2-10H2,1H3/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.26502  SlogP: 2.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174882  Sterimol/B1: 2.17442  Sterimol/B2: 3.18038  Sterimol/B3: 4.59553
  Sterimol/B4: 5.32852  Sterimol/L: 12.4692 
 
 Surface and Volume Properties
  Accessible surface: 445.72  Positive charged surface: 353.348  Negative charged surface: 92.3726  Volume: 250
  Hydrophobic surface: 383.262  Hydrophilic surface: 62.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.