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ENAMINE-ZINC03550764

 MMsINC code: MMs01503394
Type: Neutral
Formula: C16H16N2O4
SMILES:   O1CCC(OC(=O)c2c(n(nc2C)-c2ccccc2)C)C1=O
InChI:   InChI=1/C16H16N2O4/c1-10-14(16(20)22-13-8-9-21-15(13)19)11(2)18(17-10)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.30608  SlogP: 1.96144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772047  Sterimol/B1: 2.28848  Sterimol/B2: 3.24305  Sterimol/B3: 4.41573
  Sterimol/B4: 7.53032  Sterimol/L: 16.1766 
 
 Surface and Volume Properties
  Accessible surface: 539.624  Positive charged surface: 309.238  Negative charged surface: 230.386  Volume: 281.5
  Hydrophobic surface: 434.42  Hydrophilic surface: 105.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.