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AURORAFEINCHEMIE-ZINC06666617

 MMsINC code: MMs00478999
Type: Neutral
Formula: C16H16N2O3
SMILES:   O(C(=O)c1ccc(cc1)C)C=1N=C2N(CCCC2)C(=O)C=1
InChI:   InChI=1/C16H16N2O3/c1-11-5-7-12(8-6-11)16(20)21-14-10-15(19)18-9-3-2-4-13(18)17-14/h5-8,10H,2-4,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.90813  SlogP: 2.41782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128188  Sterimol/B1: 2.93847  Sterimol/B2: 2.94428  Sterimol/B3: 3.88926
  Sterimol/B4: 5.03295  Sterimol/L: 16.9966 
 
 Surface and Volume Properties
  Accessible surface: 526.019  Positive charged surface: 337.126  Negative charged surface: 188.893  Volume: 271
  Hydrophobic surface: 431.635  Hydrophilic surface: 94.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.