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APOLLO-ZINC01741451

 MMsINC code: MMs00049967
Type: Neutral
Formula: C14H14N2O5
SMILES:   O(Cc1nc(OC)cc(OC)n1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H14N2O5/c1-19-12-7-13(20-2)16-11(15-12)8-21-10-5-3-9(4-6-10)14(17)18/h3-7H,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -2.63052  SlogP: 2.0374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703166  Sterimol/B1: 2.36444  Sterimol/B2: 3.43037  Sterimol/B3: 4.01024
  Sterimol/B4: 9.49  Sterimol/L: 15.8197 
 
 Surface and Volume Properties
  Accessible surface: 547.283  Positive charged surface: 387.079  Negative charged surface: 160.205  Volume: 264
  Hydrophobic surface: 384.291  Hydrophilic surface: 162.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00049968
APOLLO-ZINC01741451