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ENAMINE-ZINC03492858

 MMsINC code: MMs01472241
Type: Neutral
Formula: C16H18N2O6
SMILES:   O(CC(=O)NC(OCC)=O)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C16H18N2O6/c1-3-23-16(22)18-14(20)10-24-15(21)13(17-11(2)19)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,19)(H,18,20,22)/b13-9-

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Potential Energy
Epot(MMFF94)=85.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -3.48182  SlogP: 0.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114703  Sterimol/B1: 2.6997  Sterimol/B2: 3.11103  Sterimol/B3: 4.27054
  Sterimol/B4: 5.09805  Sterimol/L: 20.4491 
 
 Surface and Volume Properties
  Accessible surface: 601.947  Positive charged surface: 374.759  Negative charged surface: 227.188  Volume: 307.5
  Hydrophobic surface: 414.209  Hydrophilic surface: 187.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.