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COMGENEX-ZINC04893077

 MMsINC code: MMs01166481
Type: Neutral
Formula: C16H26N2O4
SMILES:   o1cc(cc1)C(=O)N(C(CC)C)CCC(=O)NCCCOC
InChI:   InChI=1/C16H26N2O4/c1-4-13(2)18(16(20)14-7-11-22-12-14)9-6-15(19)17-8-5-10-21-3/h7,11-13H,4-6,8-10H2,1-3H3,(H,17,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -2.27876  SlogP: 2.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06569  Sterimol/B1: 1.99027  Sterimol/B2: 2.36709  Sterimol/B3: 5.721
  Sterimol/B4: 8.7123  Sterimol/L: 17.4903 
 
 Surface and Volume Properties
  Accessible surface: 602.241  Positive charged surface: 414.415  Negative charged surface: 187.825  Volume: 314.75
  Hydrophobic surface: 476.195  Hydrophilic surface: 126.046
 
 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.