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PUBCHEM-ZINC05767253

 MMsINC code: MMs03380091
Type: Neutral
Formula: C16H28O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C)(C)C1CCC(=CC1)C
InChI:   InChI=1/C16H28O6/c1-9-4-6-10(7-5-9)16(2,3)22-15-14(20)13(19)12(18)11(8-17)21-15/h4,10-15,17-20H,5-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.394 g/mol  logS: -1.0901  SlogP: 0.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118849  Sterimol/B1: 2.87045  Sterimol/B2: 4.83298  Sterimol/B3: 5.50322
  Sterimol/B4: 5.7752  Sterimol/L: 15.7727 
 
 Surface and Volume Properties
  Accessible surface: 550.147  Positive charged surface: 410.742  Negative charged surface: 139.406  Volume: 305.375
  Hydrophobic surface: 346.535  Hydrophilic surface: 203.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.