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PUBCHEM-ZINC06522860

 MMsINC code: MMs03781116
Type: Neutral
Formula: C19H16O7
SMILES:   O1C(C(C(O)=O)\C(=C/c2cc(O)c(O)cc2)\C1=O)c1cc(O)c(cc1)C
InChI:   InChI=1/C19H16O7/c1-9-2-4-11(8-14(9)21)17-16(18(23)24)12(19(25)26-17)6-10-3-5-13(20)15(22)7-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b12-6-/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -3.0257  SlogP: 2.58962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849338  Sterimol/B1: 2.35143  Sterimol/B2: 3.4318  Sterimol/B3: 3.75175
  Sterimol/B4: 8.73563  Sterimol/L: 16.0602 
 
 Surface and Volume Properties
  Accessible surface: 579.697  Positive charged surface: 340.245  Negative charged surface: 239.452  Volume: 312.125
  Hydrophobic surface: 315.882  Hydrophilic surface: 263.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03781117
PUBCHEM-ZINC06522860