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PUBCHEM-ZINC03875296

 MMsINC code: MMs03082924
Type: Neutral
Formula: C23H24O8
SMILES:   O1C(COC)C2(C3=C(C4CCC(=O)C4(CC3OC(=O)C)C)C(=O)c3occ(c23)C1=O
)C
InChI:   InChI=1/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13-,15+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.437 g/mol  logS: -3.94452  SlogP: 2.5364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.399602  Sterimol/B1: 2.2173  Sterimol/B2: 2.50345  Sterimol/B3: 7.58812
  Sterimol/B4: 9.81405  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 587.801  Positive charged surface: 345.923  Negative charged surface: 241.878  Volume: 373.5
  Hydrophobic surface: 392.861  Hydrophilic surface: 194.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.