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PUBCHEM-ZINC02036635

 MMsINC code: MMs02861374
Type: Neutral
Formula: C16H20N2O3
SMILES:   O(CC)c1nc(OCC)ncc1C(O)c1ccc(cc1)C
InChI:   InChI=1/C16H20N2O3/c1-4-20-15-13(10-17-16(18-15)21-5-2)14(19)12-8-6-11(3)7-9-12/h6-10,14,19H,4-5H2,1-3H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.96876  SlogP: 2.75962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146561  Sterimol/B1: 2.32314  Sterimol/B2: 3.77733  Sterimol/B3: 5.04146
  Sterimol/B4: 9.05515  Sterimol/L: 15.634 
 
 Surface and Volume Properties
  Accessible surface: 555.554  Positive charged surface: 386.384  Negative charged surface: 169.17  Volume: 288.875
  Hydrophobic surface: 431.937  Hydrophilic surface: 123.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.