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CHEMDIV-ZINC04076574

 MMsINC code: MMs00924964
Type: Neutral
Formula: C17H15NO4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)C2C3CC(C=C3)C12C
InChI:   InChI=1/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)/t9-,10+,13+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=260.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -2.53294  SlogP: 2.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094441  Sterimol/B1: 3.12621  Sterimol/B2: 3.92705  Sterimol/B3: 4.02886
  Sterimol/B4: 6.64683  Sterimol/L: 13.3269 
 
 Surface and Volume Properties
  Accessible surface: 467.034  Positive charged surface: 270.416  Negative charged surface: 196.618  Volume: 262.625
  Hydrophobic surface: 299.09  Hydrophilic surface: 167.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00924965
CHEMDIV-ZINC04076574