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IBS-ZINC02146800

 MMsINC code: MMs01795170
Type: Neutral
Formula: C21H19FN2O6
SMILES:   Fc1cc(NC(=O)C2N(C(=O)CC2)C2OC(=O)c3c2ccc(OC)c3OC)ccc1
InChI:   InChI=1/C21H19FN2O6/c1-28-15-8-6-13-17(18(15)29-2)21(27)30-20(13)24-14(7-9-16(24)25)19(26)23-12-5-3-4-11(22)10-12/h3-6,8,10,14,20H,7,9H2,1-2H3,(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)=104.127 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: 0.0859758  Sterimol/B1: 2.11672  Sterimol/B2: 2.73567  Sterimol/B3: 5.94344
  Sterimol/B4: 6.95904  Sterimol/L: 18.7353 
 
 Surface and Volume Properties
  Accessible surface: 650.413  Positive charged surface: 417.757  Negative charged surface: 232.656  Volume: 360.75
  Hydrophobic surface: 530.223  Hydrophilic surface: 120.19
 
 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.