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PUBCHEM-ZINC06500015

 MMsINC code: MMs03769455
Type: Neutral
Formula: C16H18O6
SMILES:   O1C(O)C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CCC4)C)C
InChI:   InChI=1/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10-,11-,13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.314 g/mol  logS: -3.02581  SlogP: 0.6773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229037  Sterimol/B1: 1.969  Sterimol/B2: 3.53229  Sterimol/B3: 5.23945
  Sterimol/B4: 5.51161  Sterimol/L: 11.3545 
 
 Surface and Volume Properties
  Accessible surface: 453.632  Positive charged surface: 261.901  Negative charged surface: 191.732  Volume: 263.75
  Hydrophobic surface: 230.835  Hydrophilic surface: 222.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.