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NCID-ZINC01687927

 MMsINC code: MMs02320559
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CC)CCN(C(=O)CC)CCCC
InChI:   InChI=1/C12H23NO3/c1-4-7-8-13(11(14)5-2)9-10-16-12(15)6-3/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1027 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: 0.0772604  Sterimol/B1: 3.03567  Sterimol/B2: 3.16204  Sterimol/B3: 4.07649
  Sterimol/B4: 6.67618  Sterimol/L: 15.6451 
 
 Surface and Volume Properties
  Accessible surface: 505.069  Positive charged surface: 381.823  Negative charged surface: 123.246  Volume: 249.125
  Hydrophobic surface: 385.819  Hydrophilic surface: 119.25
 
 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.