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ENAMINE-ZINC03471248

 MMsINC code: MMs01461421
Type: Neutral
Formula: C11H12N2O4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(OC)=O)C
InChI:   InChI=1/C11H12N2O4/c1-16-10(14)9-5-3-8(4-6-9)7-12-13-11(15)17-2/h3-7H,1-2H3,(H,13,15)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -2.2288  SlogP: 1.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065891  Sterimol/B1: 2.37543  Sterimol/B2: 2.37632  Sterimol/B3: 2.87124
  Sterimol/B4: 6.36751  Sterimol/L: 15.3391 
 
 Surface and Volume Properties
  Accessible surface: 480.179  Positive charged surface: 343.602  Negative charged surface: 136.576  Volume: 219.875
  Hydrophobic surface: 334.272  Hydrophilic surface: 145.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.