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PUBCHEM-ZINC05602329

 MMsINC code: MMs03321125
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(NC(=O)C)C1=CC(=O)C(O)=CC=C1
InChI:   InChI=1/C21H23NO6/c1-13(23)22-16(15-6-5-7-17(24)18(25)12-15)9-8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-12,16H,1-4H3,(H,22,23)(H,24,25)/b9-8+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.87665  SlogP: 2.7375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1953  Sterimol/B1: 2.10799  Sterimol/B2: 2.26919  Sterimol/B3: 8.26766
  Sterimol/B4: 8.33712  Sterimol/L: 16.5321 
 
 Surface and Volume Properties
  Accessible surface: 684.847  Positive charged surface: 480.747  Negative charged surface: 204.1  Volume: 368.75
  Hydrophobic surface: 525.517  Hydrophilic surface: 159.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.