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COMGENEX-ZINC04875700

 MMsINC code: MMs01165228
Type: Neutral
Formula: C14H20N2O4
SMILES:   o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCOC
InChI:   InChI=1/C14H20N2O4/c1-19-9-6-15-13(17)12-4-2-3-7-16(12)14(18)11-5-8-20-10-11/h5,8,10,12H,2-4,6-7,9H2,1H3,(H,15,17)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.09303  SlogP: 1.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941487  Sterimol/B1: 2.26948  Sterimol/B2: 4.99819  Sterimol/B3: 5.31979
  Sterimol/B4: 6.41698  Sterimol/L: 13.912 
 
 Surface and Volume Properties
  Accessible surface: 523.331  Positive charged surface: 376.056  Negative charged surface: 147.275  Volume: 266.625
  Hydrophobic surface: 455.021  Hydrophilic surface: 68.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.