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COMGENEX-ZINC04591370

 MMsINC code: MMs01150824
Type: Neutral
Formula: C18H30N2O4
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NCCCOC
InChI:   InChI=1/C18H30N2O4/c1-3-4-5-6-11-20(18(22)16-9-14-24-15-16)12-8-17(21)19-10-7-13-23-2/h9,14-15H,3-8,10-13H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.49721  SlogP: 2.8449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316275  Sterimol/B1: 2.18385  Sterimol/B2: 2.40258  Sterimol/B3: 4.13096
  Sterimol/B4: 9.87852  Sterimol/L: 21.0223 
 
 Surface and Volume Properties
  Accessible surface: 680.629  Positive charged surface: 490.556  Negative charged surface: 190.072  Volume: 352
  Hydrophobic surface: 560.86  Hydrophilic surface: 119.769
 
 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.