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NCID-ZINC05208368

 MMsINC code: MMs02449004
Type: Neutral
Formula: C21H18O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(=O)CO)c1O
InChI:   InChI=1/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.366 g/mol  logS: -3.29441  SlogP: 0.24937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0323655  Sterimol/B1: 2.72702  Sterimol/B2: 3.58634  Sterimol/B3: 3.73775
  Sterimol/B4: 6.79606  Sterimol/L: 17.9729 
 
 Surface and Volume Properties
  Accessible surface: 606.318  Positive charged surface: 420.241  Negative charged surface: 186.077  Volume: 346.125
  Hydrophobic surface: 329.292  Hydrophilic surface: 277.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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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Ions/Tautomers related molecules: no related molecules available.