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NCID-ZINC05663953

 MMsINC code: MMs02484760
Type: Neutral
Formula: C26H23NO10
SMILES:   O1c2c(OC1)cc1CCN3C(c1c2)=C(C(OC)=O)C1(C(OC)=O)C3(O)c2c(ccc(O
C)c2OC)C1=O
InChI:   InChI=1/C26H23NO10/c1-32-15-6-5-13-18(21(15)33-2)26(31)25(22(13)28,24(30)35-4)19(23(29)34-3)20-14-10-17-16(36-11-37-17)9-12(14)7-8-27(20)26/h5-6,9-10,31H,7-8,11H2,1-4H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.467 g/mol  logS: -4.74831  SlogP: 1.70077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328536  Sterimol/B1: 3.16702  Sterimol/B2: 3.59196  Sterimol/B3: 6.97974
  Sterimol/B4: 9.67368  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 706.431  Positive charged surface: 537.917  Negative charged surface: 168.514  Volume: 435.625
  Hydrophobic surface: 557.563  Hydrophilic surface: 148.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.