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ENAMINE-ZINC04548253

 MMsINC code: MMs01546712
Type: Neutral
Formula: C21H28N2O5
SMILES:   O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1cc(n(C(COC)C)c1C)C
InChI:   InChI=1/C21H28N2O5/c1-11-8-17(15(5)23(11)12(2)9-27-7)18(25)10-28-21(26)20-13(3)19(16(6)24)14(4)22-20/h8,12,22H,9-10H2,1-7H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -2.68199  SlogP: 3.59508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291845  Sterimol/B1: 2.32388  Sterimol/B2: 3.77431  Sterimol/B3: 4.41201
  Sterimol/B4: 7.16722  Sterimol/L: 22.0648 
 
 Surface and Volume Properties
  Accessible surface: 708.952  Positive charged surface: 470.52  Negative charged surface: 238.431  Volume: 386.625
  Hydrophobic surface: 550.978  Hydrophilic surface: 157.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.