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PUBCHEM-ZINC04098049

 MMsINC code: MMs03090767
Type: Neutral
Formula: C19H22O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(CO)=C)CC(C1C2C(=C)C(O)C1)=C
InChI:   InChI=1/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -2.13818  SlogP: 1.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122143  Sterimol/B1: 2.16045  Sterimol/B2: 2.40291  Sterimol/B3: 5.00662
  Sterimol/B4: 8.37587  Sterimol/L: 15.133 
 
 Surface and Volume Properties
  Accessible surface: 560.765  Positive charged surface: 324.251  Negative charged surface: 236.513  Volume: 323.875
  Hydrophobic surface: 255.051  Hydrophilic surface: 305.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.