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ENAMINE-ZINC03510760

 MMsINC code: MMs01482666
Type: Neutral
Formula: C22H19NO6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc2c(cc1O)cccc2)C
InChI:   InChI=1/C22H19NO6/c1-13(21(25)23-11-14-6-7-19-20(8-14)28-12-27-19)29-22(26)17-9-15-4-2-3-5-16(15)10-18(17)24/h2-10,13,24H,11-12H2,1H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -5.50532  SlogP: 3.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430412  Sterimol/B1: 1.98399  Sterimol/B2: 4.28159  Sterimol/B3: 5.51885
  Sterimol/B4: 5.92894  Sterimol/L: 21.4191 
 
 Surface and Volume Properties
  Accessible surface: 676.037  Positive charged surface: 404.567  Negative charged surface: 261.113  Volume: 358.875
  Hydrophobic surface: 485.313  Hydrophilic surface: 190.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.