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IBS-ZINC04956132

 MMsINC code: MMs01909349
Type: Tautomer
Formula: C20H18FNO5
SMILES:   Fc1ccc(N2C(C(C(=O)C)C(=O)C2=O)c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C20H18FNO5/c1-11(23)17-18(15-9-8-14(26-2)10-16(15)27-3)22(20(25)19(17)24)13-6-4-12(21)5-7-13/h4-10,17-18H,1-3H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.364 g/mol  logS: -4.22  SlogP: 2.8006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31715  Sterimol/B1: 3.45876  Sterimol/B2: 3.52969  Sterimol/B3: 5.40838
  Sterimol/B4: 8.73596  Sterimol/L: 12.6636 
 
 Surface and Volume Properties
  Accessible surface: 559.38  Positive charged surface: 344.965  Negative charged surface: 214.415  Volume: 329.75
  Hydrophobic surface: 447.178  Hydrophilic surface: 112.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01909347
IBS-ZINC04956132