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AURORAFEINCHEMIE-ZINC02431519

 MMsINC code: MMs00453461
Type: Tautomer
Formula: C18H14O4
SMILES:   O=C(\C=C(\O)/C(/O)=C/C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H14O4/c19-15(13-7-3-1-4-8-13)11-17(21)18(22)12-16(20)14-9-5-2-6-10-14/h1-12,21-22H/b17-11+,18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.306 g/mol  logS: -4.14884  SlogP: 3.636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178582  Sterimol/B1: 2.568  Sterimol/B2: 3.49091  Sterimol/B3: 4.03254
  Sterimol/B4: 7.77061  Sterimol/L: 13.5482 
 
 Surface and Volume Properties
  Accessible surface: 522.708  Positive charged surface: 277.76  Negative charged surface: 244.949  Volume: 277.375
  Hydrophobic surface: 399.903  Hydrophilic surface: 122.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00453459
AURORAFEINCHEMIE-ZINC02431519