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ENAMINE-ZINC03550116

 MMsINC code: MMs01503041
Type: Neutral
Formula: C19H24N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC(CC)C)=O)c1C
InChI:   InChI=1/C19H24N2O5/c1-5-12(2)20-18(22)11-25-19(23)15-6-8-16(9-7-15)24-10-17-13(3)21-26-14(17)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -3.88678  SlogP: 3.20834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614331  Sterimol/B1: 2.91356  Sterimol/B2: 3.21695  Sterimol/B3: 5.68079
  Sterimol/B4: 5.82307  Sterimol/L: 20.435 
 
 Surface and Volume Properties
  Accessible surface: 681.276  Positive charged surface: 416.599  Negative charged surface: 264.678  Volume: 349.5
  Hydrophobic surface: 527.017  Hydrophilic surface: 154.259
 
 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.