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PUBCHEM-ZINC03040909

MMsINC code: MMs02984707

Type: Neutral
Formula: C18H15NO4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\c1cc(ccc1)\C=C\C(O)=O)C
InChI:   InChI=1/C18H15NO4/c1-23-18(22)15-8-5-14(6-9-15)12-19-16-4-2-3-13(11-16)7-10-17(20)21/h2-12H,1H3,(H,20,21)/b10-7+,19-12+

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Potential Energy
Epot(MMFF94)=67.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -4.16657  SlogP: 3.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148734  Sterimol/B1: 2.50655  Sterimol/B2: 3.01921  Sterimol/B3: 3.25904
  Sterimol/B4: 6.3599  Sterimol/L: 20.4814 
 
 Surface and Volume Properties
  Accessible surface: 590.314  Positive charged surface: 350.81  Negative charged surface: 239.504  Volume: 296.25
  Hydrophobic surface: 427.739  Hydrophilic surface: 162.575
 
 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


MMs02984708
PUBCHEM-ZINC03040909