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PUBCHEM-ZINC03748360

 MMsINC code: MMs03068849
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C18H16N2O4/c1-23-17-9-13(14-10-15(18(21)22)20-19-14)7-8-16(17)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=72.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.20708  SlogP: 3.6289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322908  Sterimol/B1: 2.36661  Sterimol/B2: 3.61647  Sterimol/B3: 3.62354
  Sterimol/B4: 8.16947  Sterimol/L: 19.6794 
 
 Surface and Volume Properties
  Accessible surface: 595.086  Positive charged surface: 362.124  Negative charged surface: 232.962  Volume: 303.625
  Hydrophobic surface: 408.643  Hydrophilic surface: 186.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03068850
PUBCHEM-ZINC03748360