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PUBCHEM-ZINC05503952

 MMsINC code: MMs03290535
Type: Tautomer
Formula: C19H10O6
SMILES:   OC=1C2=C(C3C(=CC2=O)C=C(C)C(=O)C3=O)C(=O)C=2C=1C(=O)C=CC=2
InChI:   InChI=1/C19H10O6/c1-7-5-8-6-11(21)14-15(12(8)19(25)16(7)22)17(23)9-3-2-4-10(20)13(9)18(14)24/h2-6,12,24H,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.283 g/mol  logS: -4.37303  SlogP: 0.9665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308548  Sterimol/B1: 2.25073  Sterimol/B2: 3.79208  Sterimol/B3: 4.11662
  Sterimol/B4: 5.97439  Sterimol/L: 15.398 
 
 Surface and Volume Properties
  Accessible surface: 503.496  Positive charged surface: 256.222  Negative charged surface: 247.274  Volume: 280.375
  Hydrophobic surface: 306.487  Hydrophilic surface: 197.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03290534
PUBCHEM-ZINC05503952