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PUBCHEM-ZINC06018627

 MMsINC code: MMs03494244
Type: Neutral
Formula: C21H22O6
SMILES:   O1CC(Cc2cc3OCOc3cc2)C(Cc2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.401 g/mol  logS: -3.69496  SlogP: 3.00684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393248  Sterimol/B1: 2.12927  Sterimol/B2: 2.55366  Sterimol/B3: 4.22294
  Sterimol/B4: 7.36022  Sterimol/L: 19.6737 
 
 Surface and Volume Properties
  Accessible surface: 628.067  Positive charged surface: 454.834  Negative charged surface: 173.233  Volume: 345
  Hydrophobic surface: 508.955  Hydrophilic surface: 119.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.