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NCID-ZINC05538648

 MMsINC code: MMs02470971
Type: Tautomer
Formula: C24H18O5
SMILES:   O1c2c(cccc2CC(O)=O)C(=O)/C(=C(/O)\c2ccccc2)/C1c1ccccc1
InChI:   InChI=1/C24H18O5/c25-19(26)14-17-12-7-13-18-22(28)20(21(27)15-8-3-1-4-9-15)24(29-23(17)18)16-10-5-2-6-11-16/h1-13,24,27H,14H2,(H,25,26)/b21-20+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.403 g/mol  logS: -5.64517  SlogP: 4.69487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293686  Sterimol/B1: 2.25344  Sterimol/B2: 2.43954  Sterimol/B3: 7.28874
  Sterimol/B4: 8.84251  Sterimol/L: 14.2874 
 
 Surface and Volume Properties
  Accessible surface: 605.925  Positive charged surface: 346.259  Negative charged surface: 259.666  Volume: 357.5
  Hydrophobic surface: 438.47  Hydrophilic surface: 167.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02470968
NCID-ZINC05538648