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IBS-ZINC05396226

 MMsINC code: MMs01945492
Type: Neutral
Formula: C20H17FN2O5
SMILES:   Fc1ccc(N2C(=O)C3(ON=C(C3)c3ccc(OC)cc3OC)CC2=O)cc1
InChI:   InChI=1/C20H17FN2O5/c1-26-14-7-8-15(17(9-14)27-2)16-10-20(28-22-16)11-18(24)23(19(20)25)13-5-3-12(21)4-6-13/h3-9H,10-11H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.363 g/mol  logS: -4.65235  SlogP: 2.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100421  Sterimol/B1: 2.19892  Sterimol/B2: 4.09596  Sterimol/B3: 4.63897
  Sterimol/B4: 7.98809  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 624.098  Positive charged surface: 380.204  Negative charged surface: 243.893  Volume: 337.875
  Hydrophobic surface: 511.648  Hydrophilic surface: 112.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.