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ASINEX-ZINC05018850

 MMsINC code: MMs00437477
Type: Ionized
Formula: C15H15N2O6-
SMILES:   O(C)c1c(C)c(OC)ccc1\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C15H16N2O6/c1-8-11(22-2)5-4-9(13(8)23-3)6-10-14(20)17(7-12(18)19)15(21)16-10/h4-6H,7H2,1-3H3,(H,16,21)(H,18,19)/p-1/b10-6+

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Potential Energy
Epot(MMFF94)=56.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.293 g/mol  logS: -2.89128  SlogP: -0.34518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107509  Sterimol/B1: 3.07249  Sterimol/B2: 3.86927  Sterimol/B3: 4.2994
  Sterimol/B4: 6.18521  Sterimol/L: 14.3393 
 
 Surface and Volume Properties
  Accessible surface: 536.388  Positive charged surface: 358.173  Negative charged surface: 178.216  Volume: 283.375
  Hydrophobic surface: 346.247  Hydrophilic surface: 190.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00437476
ASINEX-ZINC05018850