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IBS-ZINC02154131

 MMsINC code: MMs01796453
Type: Neutral
Formula: C22H16N2O5
SMILES:   O1c2cc(ccc2OC1)C(=O)C1N2C(C3C1C(=O)NC3=O)c1c(C=C2)cccc1
InChI:   InChI=1/C22H16N2O5/c25-20(12-5-6-14-15(9-12)29-10-28-14)19-17-16(21(26)23-22(17)27)18-13-4-2-1-3-11(13)7-8-24(18)19/h1-9,16-19H,10H2,(H,23,26,27)/t16-,17+,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=150.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -4.07617  SlogP: 1.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643238  Sterimol/B1: 2.22267  Sterimol/B2: 4.38236  Sterimol/B3: 4.72141
  Sterimol/B4: 5.32242  Sterimol/L: 17.7505 
 
 Surface and Volume Properties
  Accessible surface: 568.645  Positive charged surface: 348.33  Negative charged surface: 220.315  Volume: 335.625
  Hydrophobic surface: 412.034  Hydrophilic surface: 156.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.