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AURORAFEINCHEMIE-ZINC03921026

 MMsINC code: MMs00457764
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC=1c2c(NC(=O)C=1C(=O)NC(C)(C)C)cccc2
InChI:   InChI=1/C14H16N2O3/c1-14(2,3)16-13(19)10-11(17)8-6-4-5-7-9(8)15-12(10)18/h4-7H,1-3H3,(H,16,19)(H2,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.05306  SlogP: 1.8225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625704  Sterimol/B1: 2.59591  Sterimol/B2: 2.96384  Sterimol/B3: 4.65856
  Sterimol/B4: 5.60452  Sterimol/L: 14.4543 
 
 Surface and Volume Properties
  Accessible surface: 466.777  Positive charged surface: 282.898  Negative charged surface: 183.879  Volume: 247.125
  Hydrophobic surface: 298.207  Hydrophilic surface: 168.57
 
 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.