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OTAVA-ZINC01972184

MMsINC code: MMs02574738

Type: Neutral
Formula: C18H14O4
SMILES:   O1c2c(cccc2)C(=O)C(OC(=O)C)=C1c1ccc(cc1)C
InChI:   InChI=1/C18H14O4/c1-11-7-9-13(10-8-11)17-18(21-12(2)19)16(20)14-5-3-4-6-15(14)22-17/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.306 g/mol  logS: -5.41196  SlogP: 3.50202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0600064  Sterimol/B1: 2.97688  Sterimol/B2: 3.32036  Sterimol/B3: 3.5407
  Sterimol/B4: 7.77414  Sterimol/L: 15.1686 
 
 Surface and Volume Properties
  Accessible surface: 525.471  Positive charged surface: 293.02  Negative charged surface: 232.451  Volume: 277.375
  Hydrophobic surface: 459.683  Hydrophilic surface: 65.788
 
 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.