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ASINEX-ZINC00227610

MMsINC code: MMs00094636

Type: Neutral
Formula: C18H10O4
SMILES:   O1\C(\c2c(cccc2)C1=O)=C\C=C/1\OC(=O)c2c\1cccc2
InChI:   InChI=1/C18H10O4/c19-17-13-7-3-1-5-11(13)15(21-17)9-10-16-12-6-2-4-8-14(12)18(20)22-16/h1-10H/b15-9-,16-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.274 g/mol  logS: -5.97064  SlogP: 3.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303356  Sterimol/B1: 2.10499  Sterimol/B2: 2.55152  Sterimol/B3: 2.60409
  Sterimol/B4: 6.84421  Sterimol/L: 14.9526 
 
 Surface and Volume Properties
  Accessible surface: 497.869  Positive charged surface: 242.255  Negative charged surface: 255.614  Volume: 262.75
  Hydrophobic surface: 359.138  Hydrophilic surface: 138.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.