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AURORAFEINCHEMIE-ZINC01814848

 MMsINC code: MMs00449052
Type: Neutral
Formula: C20H18N2O4
SMILES:   O(C(=O)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C20H18N2O4/c1-26-20(25)12-8-6-11(7-9-12)17-18-14(10-16(22-17)19(23)24)13-4-2-3-5-15(13)21-18/h2-9,16-17,21-22H,10H2,1H3,(H,23,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -3.89754  SlogP: 2.73827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099443  Sterimol/B1: 2.53243  Sterimol/B2: 5.65218  Sterimol/B3: 5.93758
  Sterimol/B4: 7.18589  Sterimol/L: 15.8637 
 
 Surface and Volume Properties
  Accessible surface: 597.253  Positive charged surface: 369.08  Negative charged surface: 223.045  Volume: 324.5
  Hydrophobic surface: 437.019  Hydrophilic surface: 160.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.