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ASINEX-ZINC00626134

 MMsINC code: MMs00142590
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4/c1-13-6-8-15(9-7-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-5-3-2-4-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.19686  SlogP: 2.66719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865168  Sterimol/B1: 4.02052  Sterimol/B2: 4.42195  Sterimol/B3: 4.55317
  Sterimol/B4: 7.49201  Sterimol/L: 17.4419 
 
 Surface and Volume Properties
  Accessible surface: 637.971  Positive charged surface: 369.344  Negative charged surface: 264.624  Volume: 337
  Hydrophobic surface: 468.935  Hydrophilic surface: 169.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00142591
ASINEX-ZINC00626134