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ASINEX-ZINC05018709

 MMsINC code: MMs00437402
Type: Neutral
Formula: C14H14N2O6
SMILES:   O(C)c1cc(ccc1OC)\C=C/1\NC(=O)N(CC(O)=O)C\1=O
InChI:   InChI=1/C14H14N2O6/c1-21-10-4-3-8(6-11(10)22-2)5-9-13(19)16(7-12(17)18)14(20)15-9/h3-6H,7H2,1-2H3,(H,15,20)(H,17,18)/b9-5+

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Potential Energy
Epot(MMFF94)=64.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.274 g/mol  logS: -2.47036  SlogP: 0.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052943  Sterimol/B1: 2.12168  Sterimol/B2: 2.75311  Sterimol/B3: 3.52997
  Sterimol/B4: 7.83734  Sterimol/L: 14.3969 
 
 Surface and Volume Properties
  Accessible surface: 521.407  Positive charged surface: 366.78  Negative charged surface: 154.627  Volume: 265.875
  Hydrophobic surface: 308.651  Hydrophilic surface: 212.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00437403
ASINEX-ZINC05018709