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PUBCHEM-ZINC00613837

 MMsINC code: MMs02713399
Type: Neutral
Formula: C15H14N2O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1cccnc1C(O)=O
InChI:   InChI=1/C15H14N2O5/c1-21-9-5-6-11(12(8-9)22-2)17-14(18)10-4-3-7-16-13(10)15(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.286 g/mol  logS: -2.31981  SlogP: 2.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12873  Sterimol/B1: 2.23387  Sterimol/B2: 3.68294  Sterimol/B3: 5.25847
  Sterimol/B4: 7.59082  Sterimol/L: 16.0493 
 
 Surface and Volume Properties
  Accessible surface: 530.169  Positive charged surface: 381.822  Negative charged surface: 148.347  Volume: 269.75
  Hydrophobic surface: 381.803  Hydrophilic surface: 148.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02713400
PUBCHEM-ZINC00613837