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NCID-ZINC01694839

 MMsINC code: MMs02325964
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CCC(=O)N(CC)CC)CCCC
InChI:   InChI=1/C12H23NO3/c1-4-7-10-16-12(15)9-8-11(14)13(5-2)6-3/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.52775  SlogP: 1.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304375  Sterimol/B1: 2.83825  Sterimol/B2: 3.09515  Sterimol/B3: 3.6069
  Sterimol/B4: 5.1105  Sterimol/L: 17.4598 
 
 Surface and Volume Properties
  Accessible surface: 521.067  Positive charged surface: 389.632  Negative charged surface: 131.435  Volume: 248
  Hydrophobic surface: 386.152  Hydrophilic surface: 134.915
 
 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.