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PUBCHEM-ZINC05503952

 MMsINC code: MMs03290534
Type: Neutral
Formula: C19H10O6
SMILES:   Oc1c2c(ccc1)C(=O)C1=C(C2=O)C(=O)C=C2C1C(=O)C(=O)C(=C2)C
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/h2-6,12,20H,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.283 g/mol  logS: -4.39298  SlogP: 1.2912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00943793  Sterimol/B1: 2.51479  Sterimol/B2: 2.57842  Sterimol/B3: 3.90287
  Sterimol/B4: 5.89068  Sterimol/L: 15.5144 
 
 Surface and Volume Properties
  Accessible surface: 489.172  Positive charged surface: 235.249  Negative charged surface: 253.924  Volume: 278.75
  Hydrophobic surface: 296.836  Hydrophilic surface: 192.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03290535
PUBCHEM-ZINC05503952