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ENAMINE-ZINC02639406

 MMsINC code: MMs01268048
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(C)c(C(OCC(=O)NCCCc2ccccc2)=O)c1C
InChI:   InChI=1/C17H20N2O4/c1-12-16(13(2)23-19-12)17(21)22-11-15(20)18-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=63.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.24345  SlogP: 2.19721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295052  Sterimol/B1: 2.04957  Sterimol/B2: 3.28713  Sterimol/B3: 3.79437
  Sterimol/B4: 7.20214  Sterimol/L: 19.7477 
 
 Surface and Volume Properties
  Accessible surface: 629.193  Positive charged surface: 371.673  Negative charged surface: 257.52  Volume: 309.5
  Hydrophobic surface: 515.992  Hydrophilic surface: 113.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.