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PUBCHEM-ZINC05157409

 MMsINC code: MMs03213863
Type: Neutral
Formula: C21H28O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1CC2C(C3OC(=O)C(C3CCC2=C)=C)C1=C
InChI:   InChI=1/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14-,15-,16+,17+,18+,19-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.447 g/mol  logS: -1.64918  SlogP: -0.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138007  Sterimol/B1: 2.097  Sterimol/B2: 4.01017  Sterimol/B3: 4.73586
  Sterimol/B4: 8.71199  Sterimol/L: 15.5199 
 
 Surface and Volume Properties
  Accessible surface: 633.134  Positive charged surface: 431.05  Negative charged surface: 202.084  Volume: 372
  Hydrophobic surface: 311.879  Hydrophilic surface: 321.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.