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IBS-ZINC02091662

 MMsINC code: MMs01782390
Type: Neutral
Formula: C21H19FN2O6
SMILES:   Fc1ccc(NC(=O)C2N(C(=O)CC2)C2OC(=O)c3c2ccc(OC)c3OC)cc1
InChI:   InChI=1/C21H19FN2O6/c1-28-15-9-7-13-17(18(15)29-2)21(27)30-20(13)24-14(8-10-16(24)25)19(26)23-12-5-3-11(22)4-6-12/h3-7,9,14,20H,8,10H2,1-2H3,(H,23,26)/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.389 g/mol  logS: -4.46102  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605137  Sterimol/B1: 3.83772  Sterimol/B2: 4.04252  Sterimol/B3: 4.71235
  Sterimol/B4: 6.49339  Sterimol/L: 19.0935 
 
 Surface and Volume Properties
  Accessible surface: 653.005  Positive charged surface: 418.697  Negative charged surface: 234.308  Volume: 363.375
  Hydrophobic surface: 536.671  Hydrophilic surface: 116.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.