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IBS-ZINC02100167

 MMsINC code: MMs01784783
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C21H22N2O4/c1-13(2)27-16-9-7-14(8-10-16)20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12-13,19,22H,11H2,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.35092  SlogP: 3.38077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738485  Sterimol/B1: 3.48304  Sterimol/B2: 3.56453  Sterimol/B3: 5.08916
  Sterimol/B4: 7.42914  Sterimol/L: 15.8315 
 
 Surface and Volume Properties
  Accessible surface: 620.414  Positive charged surface: 371.487  Negative charged surface: 246.072  Volume: 352
  Hydrophobic surface: 413.872  Hydrophilic surface: 206.542
 
 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


MMs01784784
IBS-ZINC02100167