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ENAMINE-ZINC03412232

 MMsINC code: MMs01426545
Type: Neutral
Formula: C15H16N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)N)=O)c1C
InChI:   InChI=1/C15H16N2O5/c1-9-13(10(2)22-17-9)7-20-12-5-3-11(4-6-12)15(19)21-8-14(16)18/h3-6H,7-8H2,1-2H3,(H2,16,18)

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Potential Energy
Epot(MMFF94)=74.4551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -3.13658  SlogP: 1.77894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797508  Sterimol/B1: 2.06617  Sterimol/B2: 3.61869  Sterimol/B3: 4.99852
  Sterimol/B4: 7.16091  Sterimol/L: 17.8155 
 
 Surface and Volume Properties
  Accessible surface: 563.787  Positive charged surface: 328.977  Negative charged surface: 234.81  Volume: 278.25
  Hydrophobic surface: 374.697  Hydrophilic surface: 189.09
 
 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.