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IBS-ZINC02075224

MMsINC code: MMs01781586

Type: Neutral
Formula: C15H12O4
SMILES:   O=C1C=C(c2c(cccc2)C1=O)C(C(=O)C)C(=O)C
InChI:   InChI=1/C15H12O4/c1-8(16)14(9(2)17)12-7-13(18)15(19)11-6-4-3-5-10(11)12/h3-7,14H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.257 g/mol  logS: -3.09285  SlogP: 1.6296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159178  Sterimol/B1: 2.35714  Sterimol/B2: 3.00865  Sterimol/B3: 4.63708
  Sterimol/B4: 7.94384  Sterimol/L: 11.4471 
 
 Surface and Volume Properties
  Accessible surface: 450.931  Positive charged surface: 220.862  Negative charged surface: 230.069  Volume: 235.75
  Hydrophobic surface: 306.022  Hydrophilic surface: 144.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01781587
IBS-ZINC02075224


MMs01781588
IBS-ZINC02075224