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PUBCHEM-ZINC03873458

 MMsINC code: MMs03081954
Type: Tautomer
Formula: C24H30O8
SMILES:   Oc1c(CC2C(=O)C(C)(C)C(=O)C(C(=O)CCC)C2=O)c(O)c(C)c(O)c1C(=O)
CCC
InChI:   InChI=1/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h13,17,27-29H,6-10H2,1-5H3/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.496 g/mol  logS: -3.5208  SlogP: 2.98579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146525  Sterimol/B1: 2.30267  Sterimol/B2: 5.9492  Sterimol/B3: 6.67567
  Sterimol/B4: 7.36087  Sterimol/L: 16.8006 
 
 Surface and Volume Properties
  Accessible surface: 718.819  Positive charged surface: 489.481  Negative charged surface: 229.338  Volume: 417.125
  Hydrophobic surface: 455.271  Hydrophilic surface: 263.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs03081953
PUBCHEM-ZINC03873458