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NCID-ZINC04416340

 MMsINC code: MMs02386159
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)c
c1
InChI:   InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -3.0789  SlogP: 0.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102912  Sterimol/B1: 2.31858  Sterimol/B2: 2.59965  Sterimol/B3: 4.68616
  Sterimol/B4: 11.1563  Sterimol/L: 14.2681 
 
 Surface and Volume Properties
  Accessible surface: 622.74  Positive charged surface: 416.822  Negative charged surface: 205.918  Volume: 371.75
  Hydrophobic surface: 307.559  Hydrophilic surface: 315.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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.