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PUBCHEM-ZINC05171122

 MMsINC code: MMs03220034
Type: Neutral
Formula: C22H35NO6
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(=O)NCCCC)CCCCC4)CCCCC3
InChI:   InChI=1/C22H35NO6/c1-2-3-14-23-19(24)17-15-16(27-21(26-15)10-6-4-7-11-21)18-20(25-17)29-22(28-18)12-8-5-9-13-22/h15-18,20H,2-14H2,1H3,(H,23,24)/t15-,16+,17-,18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=85.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.523 g/mol  logS: -4.90196  SlogP: 3.1478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101857  Sterimol/B1: 2.6482  Sterimol/B2: 5.18644  Sterimol/B3: 5.31703
  Sterimol/B4: 7.943  Sterimol/L: 17.5102 
 
 Surface and Volume Properties
  Accessible surface: 687.618  Positive charged surface: 527.392  Negative charged surface: 160.226  Volume: 393.5
  Hydrophobic surface: 584.977  Hydrophilic surface: 102.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.