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IFLAB-ZINC04941208

 MMsINC code: MMs02068442
Type: Neutral
Formula: C22H33NO6
SMILES:   O1C(COC12CCCCC2)CNC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C22H33NO6/c1-4-25-18-12-16(13-19(26-5-2)20(18)27-6-3)21(24)23-14-17-15-28-22(29-17)10-8-7-9-11-22/h12-13,17H,4-11,14-15H2,1-3H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.507 g/mol  logS: -4.625  SlogP: 3.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400682  Sterimol/B1: 2.57247  Sterimol/B2: 3.14517  Sterimol/B3: 4.50292
  Sterimol/B4: 9.73841  Sterimol/L: 18.7598 
 
 Surface and Volume Properties
  Accessible surface: 754.985  Positive charged surface: 582.651  Negative charged surface: 172.334  Volume: 404.125
  Hydrophobic surface: 625.828  Hydrophilic surface: 129.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.