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ASINEX-ZINC04511521

 MMsINC code: MMs00346119
Type: Neutral
Formula: C22H25NO7
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1ccc(OC)cc1
InChI:   InChI=1/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.71799  SlogP: 1.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151088  Sterimol/B1: 2.27784  Sterimol/B2: 2.61585  Sterimol/B3: 5.63417
  Sterimol/B4: 10.4188  Sterimol/L: 17.2965 
 
 Surface and Volume Properties
  Accessible surface: 683.013  Positive charged surface: 456.786  Negative charged surface: 226.228  Volume: 383.25
  Hydrophobic surface: 584.943  Hydrophilic surface: 98.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.