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NCID-ZINC05028870

 MMsINC code: MMs02429817
Type: Neutral
Formula: C20H24O7
SMILES:   O1C(OC2C3C(CC(O)C2O)C(=O)c2c(cccc2OC(=O)C)C13C)(C)C
InChI:   InChI=1/C20H24O7/c1-9(21)25-13-7-5-6-11-14(13)16(23)10-8-12(22)17(24)18-15(10)20(11,4)27-19(2,3)26-18/h5-7,10,12,15,17-18,22,24H,8H2,1-4H3/t10-,12+,15-,17+,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -3.41576  SlogP: 1.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293716  Sterimol/B1: 3.46506  Sterimol/B2: 5.28688  Sterimol/B3: 5.84947
  Sterimol/B4: 5.91479  Sterimol/L: 14.0344 
 
 Surface and Volume Properties
  Accessible surface: 553.349  Positive charged surface: 376.9  Negative charged surface: 176.449  Volume: 332.125
  Hydrophobic surface: 383.566  Hydrophilic surface: 169.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.