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PUBCHEM-ZINC06069040

 MMsINC code: MMs03521962
Type: Ionized
Formula: C23H15O7-
SMILES:   O1C2(c3c(cc(cc3)C(=O)[O-])C1=O)c1c(Oc3c2ccc(O)c3C)c(C)c(O)cc
1
InChI:   InChI=1/C23H16O7/c1-10-17(24)7-5-15-19(10)29-20-11(2)18(25)8-6-16(20)23(15)14-4-3-12(21(26)27)9-13(14)22(28)30-23/h3-9,24-25H,1-2H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.366 g/mol  logS: -5.80065  SlogP: 2.95764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171858  Sterimol/B1: 3.94628  Sterimol/B2: 4.31995  Sterimol/B3: 5.69869
  Sterimol/B4: 8.8201  Sterimol/L: 14.5301 
 
 Surface and Volume Properties
  Accessible surface: 593.067  Positive charged surface: 287.635  Negative charged surface: 305.431  Volume: 351.5
  Hydrophobic surface: 372.857  Hydrophilic surface: 220.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03521961
PUBCHEM-ZINC06069040