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PUBCHEM-ZINC03748335

 MMsINC code: MMs03068822
Type: Ionized
Formula: C16H13N2O4-
SMILES:   O(C)c1cc(OC)c2c(cccc2)c1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C16H14N2O4/c1-21-13-8-14(22-2)15(10-6-4-3-5-9(10)13)11-7-12(16(19)20)18-17-11/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.29 g/mol  logS: -4.57751  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483229  Sterimol/B1: 3.28349  Sterimol/B2: 3.43237  Sterimol/B3: 4.26196
  Sterimol/B4: 7.69486  Sterimol/L: 15.061 
 
 Surface and Volume Properties
  Accessible surface: 519.49  Positive charged surface: 325.292  Negative charged surface: 183.377  Volume: 269.75
  Hydrophobic surface: 366.278  Hydrophilic surface: 153.212
 
 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:


MMs03068821
PUBCHEM-ZINC03748335