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ASINEX-ZINC05018817

 MMsINC code: MMs00437463
Type: Ionized
Formula: C16H15N2O6-
SMILES:   O(C)c1cc(cc(CC=C)c1O)\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C16H16N2O6/c1-3-4-10-5-9(7-12(24-2)14(10)21)6-11-15(22)18(8-13(19)20)16(23)17-11/h3,5-7,21H,1,4,8H2,2H3,(H,17,23)(H,19,20)/p-1/b11-6+

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Potential Energy
Epot(MMFF94)=42.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.304 g/mol  logS: -3.47664  SlogP: -0.22813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149609  Sterimol/B1: 2.10094  Sterimol/B2: 3.7349  Sterimol/B3: 4.56988
  Sterimol/B4: 9.96071  Sterimol/L: 13.1702 
 
 Surface and Volume Properties
  Accessible surface: 573.161  Positive charged surface: 362.831  Negative charged surface: 210.33  Volume: 296.75
  Hydrophobic surface: 300.502  Hydrophilic surface: 272.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00437462
ASINEX-ZINC05018817