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PUBCHEM-ZINC05763863

 MMsINC code: MMs03377230
Type: Neutral
Formula: C16H20O6
SMILES:   O1C(CC(O)CC1C)CC1OC(=O)c2c(C1)cc(O)cc2O
InChI:   InChI=1/C16H20O6/c1-8-2-10(17)5-13(21-8)7-12-4-9-3-11(18)6-14(19)15(9)16(20)22-12/h3,6,8,10,12-13,17-19H,2,4-5,7H2,1H3/t8-,10-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.33 g/mol  logS: -2.24804  SlogP: 1.49777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466536  Sterimol/B1: 2.1469  Sterimol/B2: 2.56536  Sterimol/B3: 4.14874
  Sterimol/B4: 6.71603  Sterimol/L: 15.2517 
 
 Surface and Volume Properties
  Accessible surface: 522.809  Positive charged surface: 374.68  Negative charged surface: 148.129  Volume: 281.5
  Hydrophobic surface: 325.108  Hydrophilic surface: 197.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.