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NCID-ZINC01687928

 MMsINC code: MMs02320560
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CCCCC(=O)N(CC)CC)CC
InChI:   InChI=1/C12H23NO3/c1-4-13(5-2)11(14)9-7-8-10-12(15)16-6-3/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.2143  SlogP: 1.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323381  Sterimol/B1: 2.44386  Sterimol/B2: 2.451  Sterimol/B3: 3.45287
  Sterimol/B4: 6.2748  Sterimol/L: 17.437 
 
 Surface and Volume Properties
  Accessible surface: 514.52  Positive charged surface: 386.405  Negative charged surface: 128.114  Volume: 249.375
  Hydrophobic surface: 381.499  Hydrophilic surface: 133.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.