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PUBCHEM-ZINC04102164

 MMsINC code: MMs03091665
Type: Neutral
Formula: C16H26O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2)C)C
InChI:   InChI=1/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.377 g/mol  logS: -1.16426  SlogP: -0.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209517  Sterimol/B1: 2.21844  Sterimol/B2: 2.94543  Sterimol/B3: 5.67148
  Sterimol/B4: 7.72909  Sterimol/L: 13.9782 
 
 Surface and Volume Properties
  Accessible surface: 572.195  Positive charged surface: 422.67  Negative charged surface: 149.525  Volume: 306
  Hydrophobic surface: 370.814  Hydrophilic surface: 201.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.