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CHEMDIV-ZINC04034974

 MMsINC code: MMs00923470
Type: Neutral
Formula: C21H28O7
SMILES:   OC1(CC(=O)C(C(OC(C)C)=O)C(C1C(OC(C)C)=O)c1cc(O)ccc1)C
InChI:   InChI=1/C21H28O7/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-7-6-8-14(22)9-13/h6-9,11-12,16-18,22,26H,10H2,1-5H3/t16-,17-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.448 g/mol  logS: -3.05744  SlogP: 2.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232978  Sterimol/B1: 2.34568  Sterimol/B2: 4.33153  Sterimol/B3: 6.97818
  Sterimol/B4: 7.03754  Sterimol/L: 14.6757 
 
 Surface and Volume Properties
  Accessible surface: 606.416  Positive charged surface: 385.256  Negative charged surface: 221.159  Volume: 371.5
  Hydrophobic surface: 386.487  Hydrophilic surface: 219.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.