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NCID-ZINC05537270

 MMsINC code: MMs02470732
Type: Neutral
Formula: C15H16N2O6
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CN1C(=O)C)C(OC)=O
InChI:   InChI=1/C15H16N2O6/c1-10(18)16-8-12(13(19)22-2)17(14(16)20)15(21)23-9-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=21.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.301 g/mol  logS: -2.57606  SlogP: 1.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864792  Sterimol/B1: 2.50503  Sterimol/B2: 3.36311  Sterimol/B3: 4.25744
  Sterimol/B4: 9.27938  Sterimol/L: 15.5765 
 
 Surface and Volume Properties
  Accessible surface: 566.237  Positive charged surface: 370.06  Negative charged surface: 196.177  Volume: 284.75
  Hydrophobic surface: 435.23  Hydrophilic surface: 131.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.