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IFLAB-ZINC04032807

 MMsINC code: MMs02007948
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1c2cc(ccc2OC1)C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC
InChI:   InChI=1/C21H20N2O6/c1-26-15-5-6-17(27-2)19-14(15)9-13(21(25)23-19)7-8-22-20(24)12-3-4-16-18(10-12)29-11-28-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.10303  SlogP: 2.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348866  Sterimol/B1: 2.43434  Sterimol/B2: 3.65516  Sterimol/B3: 4.03614
  Sterimol/B4: 8.81801  Sterimol/L: 21.0352 
 
 Surface and Volume Properties
  Accessible surface: 675.102  Positive charged surface: 480.813  Negative charged surface: 194.289  Volume: 357
  Hydrophobic surface: 503.239  Hydrophilic surface: 171.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.