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NCID-ZINC01694820

 MMsINC code: MMs02325948
Type: Neutral
Formula: C11H22N2O4
SMILES:   OC(=O)C(NCCCCCNC(C(O)=O)C)C
InChI:   InChI=1/C11H22N2O4/c1-8(10(14)15)12-6-4-3-5-7-13-9(2)11(16)17/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -0.37583  SlogP: 0.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297542  Sterimol/B1: 2.17706  Sterimol/B2: 2.6426  Sterimol/B3: 3.12045
  Sterimol/B4: 5.07378  Sterimol/L: 18.5503 
 
 Surface and Volume Properties
  Accessible surface: 528.193  Positive charged surface: 374.993  Negative charged surface: 153.2  Volume: 248
  Hydrophobic surface: 270.573  Hydrophilic surface: 257.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.