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ENAMINE-ZINC03546200

 MMsINC code: MMs01500943
Type: Neutral
Formula: C20H24N2O6
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1[nH]c(C)c(C(O)C)c1C)C)cc2
InChI:   InChI=1/C20H24N2O6/c1-10-17(12(3)23)11(2)21-18(10)20(25)28-13(4)19(24)22-14-5-6-15-16(9-14)27-8-7-26-15/h5-6,9,12-13,21,23H,7-8H2,1-4H3,(H,22,24)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.50808  SlogP: 2.73554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321359  Sterimol/B1: 2.45489  Sterimol/B2: 2.6632  Sterimol/B3: 4.73883
  Sterimol/B4: 6.93539  Sterimol/L: 21.01 
 
 Surface and Volume Properties
  Accessible surface: 663.859  Positive charged surface: 439.965  Negative charged surface: 223.894  Volume: 360.5
  Hydrophobic surface: 472.846  Hydrophilic surface: 191.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.