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NCID-ZINC05923062

 MMsINC code: MMs02511435
Type: Neutral
Formula: C20H32O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCCCCCCO
InChI:   InChI=1/C20H32O11/c1-12(22)27-11-16-17(28-13(2)23)18(29-14(3)24)19(30-15(4)25)20(31-16)26-10-8-6-5-7-9-21/h16-21H,5-11H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.465 g/mol  logS: -2.17205  SlogP: 0.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755385  Sterimol/B1: 2.3947  Sterimol/B2: 4.29737  Sterimol/B3: 4.84363
  Sterimol/B4: 12.0757  Sterimol/L: 20.1069 
 
 Surface and Volume Properties
  Accessible surface: 805.108  Positive charged surface: 561.788  Negative charged surface: 243.32  Volume: 415
  Hydrophobic surface: 617.186  Hydrophilic surface: 187.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.