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PUBCHEM-ZINC06483602

 MMsINC code: MMs03759918
Type: Neutral
Formula: C15H16N2O5
SMILES:   O(C)c1cc(NNc2ccccc2C(O)=O)cc(OC)c1O
InChI:   InChI=1/C15H16N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,16-18H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -2.22913  SlogP: 2.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00957187  Sterimol/B1: 2.20983  Sterimol/B2: 2.36728  Sterimol/B3: 2.60205
  Sterimol/B4: 9.12268  Sterimol/L: 14.3698 
 
 Surface and Volume Properties
  Accessible surface: 537.668  Positive charged surface: 376.438  Negative charged surface: 161.23  Volume: 274
  Hydrophobic surface: 378.928  Hydrophilic surface: 158.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03759919
PUBCHEM-ZINC06483602