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CHEMBRIDGE-ZINC02028220

 MMsINC code: MMs00700686
Type: Neutral
Formula: C14H14N2O5
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NCCO
InChI:   InChI=1/C14H14N2O5/c17-6-5-15-13(18)11(9-10-3-1-7-20-10)16-14(19)12-4-2-8-21-12/h1-4,7-9,17H,5-6H2,(H,15,18)(H,16,19)/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -3.34345  SlogP: 0.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374414  Sterimol/B1: 2.54974  Sterimol/B2: 2.88292  Sterimol/B3: 3.15902
  Sterimol/B4: 9.03915  Sterimol/L: 14.8824 
 
 Surface and Volume Properties
  Accessible surface: 533.562  Positive charged surface: 308.161  Negative charged surface: 225.402  Volume: 262.875
  Hydrophobic surface: 408.601  Hydrophilic surface: 124.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.