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PUBCHEM-ZINC02517034

 MMsINC code: MMs02891548
Type: Neutral
Formula: C22H25NO6
SMILES:   O(C)C1=CC2C(C3=C2c2c(cc(OC)c(OC)c2OC)CCC3NC(=O)C)C1=O
InChI:   InChI=1/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.33437  SlogP: 2.27587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257128  Sterimol/B1: 2.33406  Sterimol/B2: 3.02476  Sterimol/B3: 5.79779
  Sterimol/B4: 11.0092  Sterimol/L: 13.4432 
 
 Surface and Volume Properties
  Accessible surface: 651.511  Positive charged surface: 479.668  Negative charged surface: 139.318  Volume: 376.5
  Hydrophobic surface: 537.837  Hydrophilic surface: 113.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.