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ASINEX-ZINC00858687

MMsINC code: MMs00196420

Type: Tautomer
Formula: C24H18FNO4
SMILES:   Fc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C)c1ccc(O)cc1
InChI:   InChI=1/C24H18FNO4/c1-14-5-7-15(8-6-14)22(28)20-21(16-3-2-4-17(25)13-16)26(24(30)23(20)29)18-9-11-19(27)12-10-18/h2-13,21,27-28H,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.409 g/mol  logS: -6.09341  SlogP: 4.56152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967938  Sterimol/B1: 3.91053  Sterimol/B2: 4.34674  Sterimol/B3: 4.59289
  Sterimol/B4: 7.02064  Sterimol/L: 18.1022 
 
 Surface and Volume Properties
  Accessible surface: 629.192  Positive charged surface: 329.962  Negative charged surface: 299.23  Volume: 365.25
  Hydrophobic surface: 493.535  Hydrophilic surface: 135.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00196417
ASINEX-ZINC00858687