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CHEMBRIDGE-ZINC00449285

MMsINC code: MMs00618153

Type: Neutral
Formula: C12H15NO3
SMILES:   O(CC)c1ccc(N/C(/O)=C/C(=O)C)cc1
InChI:   InChI=1/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-8,13,15H,3H2,1-2H3/b12-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.1335  SlogP: 2.4856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220883  Sterimol/B1: 2.74473  Sterimol/B2: 2.98132  Sterimol/B3: 3.32933
  Sterimol/B4: 4.28205  Sterimol/L: 16.6226 
 
 Surface and Volume Properties
  Accessible surface: 467.859  Positive charged surface: 301.107  Negative charged surface: 166.752  Volume: 219.375
  Hydrophobic surface: 361.939  Hydrophilic surface: 105.92
 
 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


MMs00618155
CHEMBRIDGE-ZINC00449285


MMs00618157
CHEMBRIDGE-ZINC00449285


MMs00618154
CHEMBRIDGE-ZINC00449285


MMs00618156
CHEMBRIDGE-ZINC00449285