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AURORAFEINCHEMIE-ZINC03956914

 MMsINC code: MMs00458654
Type: Neutral
Formula: C21H15NO3
SMILES:   OC1(C(=O)c2c(N(C1=O)c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C21H15NO3/c23-19-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)20(24)21(19,25)15-9-3-1-4-10-15/h1-14,25H/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -5.32395  SlogP: 3.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26923  Sterimol/B1: 2.42165  Sterimol/B2: 2.68389  Sterimol/B3: 6.4109
  Sterimol/B4: 7.981  Sterimol/L: 13.9941 
 
 Surface and Volume Properties
  Accessible surface: 539.653  Positive charged surface: 275.46  Negative charged surface: 264.193  Volume: 309.5
  Hydrophobic surface: 449.479  Hydrophilic surface: 90.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.