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IFLAB-ZINC05044057

 MMsINC code: MMs02070022
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1CCCC1CNC(=O)c1ccccc1NC(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C20H20N2O5/c23-18(21-12-13-6-5-11-27-13)16-9-3-4-10-17(16)22-19(24)14-7-1-2-8-15(14)20(25)26/h1-4,7-10,13H,5-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.16542  SlogP: 2.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983852  Sterimol/B1: 2.50643  Sterimol/B2: 3.13772  Sterimol/B3: 7.23514
  Sterimol/B4: 8.58648  Sterimol/L: 16.2757 
 
 Surface and Volume Properties
  Accessible surface: 635.542  Positive charged surface: 411.06  Negative charged surface: 224.482  Volume: 338.625
  Hydrophobic surface: 494.999  Hydrophilic surface: 140.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02070023
IFLAB-ZINC05044057