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NCID-ZINC01637275

 MMsINC code: MMs02280293
Type: Neutral
Formula: C21H19FN2O5
SMILES:   Fc1cc2c3c([nH]c2cc1)C(N1C(C3)COC1=O)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C21H19FN2O5/c1-27-16-5-10(6-17(28-2)20(16)25)19-18-14(8-12-9-29-21(26)24(12)19)13-7-11(22)3-4-15(13)23-18/h3-7,12,19,23,25H,8-9H2,1-2H3/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.39 g/mol  logS: -4.07906  SlogP: 3.59157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328066  Sterimol/B1: 3.44963  Sterimol/B2: 3.69154  Sterimol/B3: 7.28481
  Sterimol/B4: 8.21553  Sterimol/L: 14.8795 
 
 Surface and Volume Properties
  Accessible surface: 615.213  Positive charged surface: 416.37  Negative charged surface: 195.008  Volume: 348.5
  Hydrophobic surface: 462.853  Hydrophilic surface: 152.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.