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CHEMDIV-ZINC02336737

 MMsINC code: MMs00874040
Type: Neutral
Formula: C23H32O7
SMILES:   OC1(CC(=O)C(C(OC(C)(C)C)=O)C(C1C(OC(C)(C)C)=O)c1ccc(O)cc1)C
InChI:   InChI=1/C23H32O7/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,24,28H,12H2,1-7H3/t16-,17+,18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.502 g/mol  logS: -3.71186  SlogP: 3.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110677  Sterimol/B1: 2.72089  Sterimol/B2: 2.83629  Sterimol/B3: 4.96212
  Sterimol/B4: 9.83385  Sterimol/L: 16.951 
 
 Surface and Volume Properties
  Accessible surface: 664.019  Positive charged surface: 448.287  Negative charged surface: 215.731  Volume: 404.125
  Hydrophobic surface: 425.797  Hydrophilic surface: 238.222
 
 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.