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AURORAFEINCHEMIE-ZINC02431519

 MMsINC code: MMs00453460
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)=90.6451 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: 0.000539042  Sterimol/B1: 2.14618  Sterimol/B2: 2.37914  Sterimol/B3: 3.43914
  Sterimol/B4: 4.54663  Sterimol/L: 18.8148 
 
 Surface and Volume Properties
  Accessible surface: 542.431  Positive charged surface: 275.172  Negative charged surface: 267.259  Volume: 279
  Hydrophobic surface: 423.156  Hydrophilic surface: 119.275
 
 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