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ENAMINE-ZINC04550109

 MMsINC code: MMs01547126
Type: Neutral
Formula: C19H21NO6
SMILES:   O(C)c1ccc(cc1)C(=O)COC(=O)c1c(C)c([nH]c1C)C(OCC)=O
InChI:   InChI=1/C19H21NO6/c1-5-25-19(23)17-11(2)16(12(3)20-17)18(22)26-10-15(21)13-6-8-14(24-4)9-7-13/h6-9,20H,5,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -3.69518  SlogP: 2.85654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409173  Sterimol/B1: 3.76763  Sterimol/B2: 3.96131  Sterimol/B3: 4.4266
  Sterimol/B4: 5.23556  Sterimol/L: 22.5495 
 
 Surface and Volume Properties
  Accessible surface: 660.771  Positive charged surface: 427.402  Negative charged surface: 233.369  Volume: 339.125
  Hydrophobic surface: 492.22  Hydrophilic surface: 168.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.