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PUBCHEM-ZINC04565959

 MMsINC code: MMs03135090
Type: Neutral
Formula: C29H30O13
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1cc(OC(=O)c2c
cccc2)ccc1C(=O)C
InChI:   InChI=1/C29H30O13/c1-15(30)22-12-11-21(40-28(35)20-9-7-6-8-10-20)13-23(22)41-29-27(39-19(5)34)26(38-18(4)33)25(37-17(3)32)24(42-29)14-36-16(2)31/h6-13,24-27,29H,14H2,1-5H3/t24-,25+,26+,27-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.546 g/mol  logS: -5.69592  SlogP: 2.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314523  Sterimol/B1: 2.19546  Sterimol/B2: 2.40092  Sterimol/B3: 8.75931
  Sterimol/B4: 11.6291  Sterimol/L: 17.2693 
 
 Surface and Volume Properties
  Accessible surface: 888.741  Positive charged surface: 526.867  Negative charged surface: 361.874  Volume: 520.25
  Hydrophobic surface: 718.219  Hydrophilic surface: 170.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.