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PUBCHEM-ZINC05997901

 MMsINC code: MMs03481928
Type: Neutral
Formula: C20H33NO7
SMILES:   O(CC(CCC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(O)=O)COC
InChI:   InChI=1/C20H33NO7/c1-27-13-28-12-15(18(24)25)8-11-20(9-2-3-10-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.484 g/mol  logS: -1.83185  SlogP: 2.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919027  Sterimol/B1: 2.46055  Sterimol/B2: 3.29508  Sterimol/B3: 4.62249
  Sterimol/B4: 10.5506  Sterimol/L: 17.5662 
 
 Surface and Volume Properties
  Accessible surface: 670.936  Positive charged surface: 518.006  Negative charged surface: 152.931  Volume: 386.75
  Hydrophobic surface: 470.314  Hydrophilic surface: 200.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03481929
PUBCHEM-ZINC05997901