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PUBCHEM-ZINC03679083

 MMsINC code: MMs03040402
Type: Neutral
Formula: C20H20N2O3
SMILES:   Oc1c(cc(cc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C
InChI:   InChI=1/C20H20N2O3/c1-10-7-12(8-11(2)19(10)23)17-18-14(9-16(22-17)20(24)25)13-5-3-4-6-15(13)21-18/h3-8,16-17,21-23H,9H2,1-2H3,(H,24,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.4748  SlogP: 3.27411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193199  Sterimol/B1: 2.48631  Sterimol/B2: 5.25459  Sterimol/B3: 6.70935
  Sterimol/B4: 7.8202  Sterimol/L: 13.9753 
 
 Surface and Volume Properties
  Accessible surface: 590.269  Positive charged surface: 364.961  Negative charged surface: 219.82  Volume: 320.75
  Hydrophobic surface: 432.671  Hydrophilic surface: 157.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.