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AURORAFEINCHEMIE-ZINC05206045

 MMsINC code: MMs00472848
Type: Neutral
Formula: C20H20N2O4
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NC(C(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C20H20N2O4/c1-12(2)17(20(25)26)21-18(23)15-10-6-7-13-11-22(19(24)16(13)15)14-8-4-3-5-9-14/h3-10,12,17H,11H2,1-2H3,(H,21,23)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.244  SlogP: 2.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514579  Sterimol/B1: 3.51024  Sterimol/B2: 3.90115  Sterimol/B3: 4.63768
  Sterimol/B4: 7.73804  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 597.721  Positive charged surface: 364.196  Negative charged surface: 233.525  Volume: 333.875
  Hydrophobic surface: 432.865  Hydrophilic surface: 164.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00472849
AURORAFEINCHEMIE-ZINC05206045