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PUBCHEM-ZINC03748342

 MMsINC code: MMs03068828
Type: Ionized
Formula: C18H15N2O4-
SMILES:   O(C)c1cc(-c2n[nH]c(c2)C(=O)[O-])c(OC)cc1-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-16-9-13(14-10-15(18(21)22)20-19-14)17(24-2)8-12(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=68.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.328 g/mol  logS: -5.12601  SlogP: 2.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531872  Sterimol/B1: 2.22856  Sterimol/B2: 3.19095  Sterimol/B3: 3.69575
  Sterimol/B4: 9.32554  Sterimol/L: 17.3491 
 
 Surface and Volume Properties
  Accessible surface: 577.004  Positive charged surface: 366.741  Negative charged surface: 207.515  Volume: 300.625
  Hydrophobic surface: 417.822  Hydrophilic surface: 159.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03068827
PUBCHEM-ZINC03748342