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COMGENEX-ZINC04911239

 MMsINC code: MMs01167384
Type: Neutral
Formula: C16H26N2O4
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NCC(C)C)CCCOC
InChI:   InChI=1/C16H26N2O4/c1-13(2)11-17-15(19)5-8-18(7-4-9-21-3)16(20)14-6-10-22-12-14/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -2.15332  SlogP: 1.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451578  Sterimol/B1: 2.17172  Sterimol/B2: 4.35916  Sterimol/B3: 4.85659
  Sterimol/B4: 7.01298  Sterimol/L: 17.6794 
 
 Surface and Volume Properties
  Accessible surface: 613.495  Positive charged surface: 424.42  Negative charged surface: 189.074  Volume: 313.25
  Hydrophobic surface: 483.77  Hydrophilic surface: 129.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.