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ENAMINE-ZINC03285164

 MMsINC code: MMs01350145
Type: Neutral
Formula: C14H14N2O5
SMILES:   O=C1NNC(=CC1)C(OCc1ccc(cc1)C(OC)=O)=O
InChI:   InChI=1/C14H14N2O5/c1-20-13(18)10-4-2-9(3-5-10)8-21-14(19)11-6-7-12(17)16-15-11/h2-6,15H,7-8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -2.62033  SlogP: 0.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049871  Sterimol/B1: 2.98766  Sterimol/B2: 3.05437  Sterimol/B3: 4.43092
  Sterimol/B4: 5.42695  Sterimol/L: 17.417 
 
 Surface and Volume Properties
  Accessible surface: 541.302  Positive charged surface: 360.036  Negative charged surface: 181.266  Volume: 259.125
  Hydrophobic surface: 333.156  Hydrophilic surface: 208.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.