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NCID-ZINC04684149

 MMsINC code: MMs02393332
Type: Neutral
Formula: C22H38O6
SMILES:   O1CCCC1CCC(OC(=O)CCCCC(OC(CCC1OCCC1)C)=O)C
InChI:   InChI=1/C22H38O6/c1-17(11-13-19-7-5-15-25-19)27-21(23)9-3-4-10-22(24)28-18(2)12-14-20-8-6-16-26-20/h17-20H,3-16H2,1-2H3/t17-,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=47.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.54 g/mol  logS: -3.4258  SlogP: 4.3286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484696  Sterimol/B1: 1.99892  Sterimol/B2: 2.72787  Sterimol/B3: 6.14937
  Sterimol/B4: 8.48929  Sterimol/L: 22.2731 
 
 Surface and Volume Properties
  Accessible surface: 802.064  Positive charged surface: 635.268  Negative charged surface: 166.796  Volume: 416
  Hydrophobic surface: 686.827  Hydrophilic surface: 115.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.