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NCID-ZINC04530725

 MMsINC code: MMs02389933
Type: Neutral
Formula: C21H23NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)c2ccccc2)C1OC
InChI:   InChI=1/C21H23NO6/c1-25-21-16(22-19(24)13-8-4-2-5-9-13)17(23)18-15(27-21)12-26-20(28-18)14-10-6-3-7-11-14/h2-11,15-18,20-21,23H,12H2,1H3,(H,22,24)/t15-,16-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.72607  SlogP: 1.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644861  Sterimol/B1: 2.08245  Sterimol/B2: 2.54984  Sterimol/B3: 5.68611
  Sterimol/B4: 7.89554  Sterimol/L: 19.3272 
 
 Surface and Volume Properties
  Accessible surface: 646.399  Positive charged surface: 416.06  Negative charged surface: 230.339  Volume: 358.875
  Hydrophobic surface: 556.994  Hydrophilic surface: 89.405
 
 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.