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MDPI-ZINC03846649

 MMsINC code: MMs02180143
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C(=O)C(C(OC)=O)=CNc1ccccc1)C
InChI:   InChI=1/C12H13NO4/c1-16-11(14)10(12(15)17-2)8-13-9-6-4-3-5-7-9/h3-8,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.27984  SlogP: 1.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00934893  Sterimol/B1: 2.09725  Sterimol/B2: 2.35939  Sterimol/B3: 2.46438
  Sterimol/B4: 7.02654  Sterimol/L: 14.5791 
 
 Surface and Volume Properties
  Accessible surface: 472.181  Positive charged surface: 326.812  Negative charged surface: 145.369  Volume: 221.75
  Hydrophobic surface: 398.254  Hydrophilic surface: 73.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.