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PUBCHEM-ZINC03143991

 MMsINC code: MMs03000978
Type: Neutral
Formula: C23H15NO10
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)c2cc(C(O)=O)c(cc2)C(O
)=O)cc1
InChI:   InChI=1/C23H15NO10/c25-19(11-1-7-15(20(26)27)17(9-11)22(30)31)24-12-2-4-13(5-3-12)34-14-6-8-16(21(28)29)18(10-14)23(32)33/h1-10H,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.37 g/mol  logS: -5.01518  SlogP: 3.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514898  Sterimol/B1: 3.97769  Sterimol/B2: 4.77757  Sterimol/B3: 4.78977
  Sterimol/B4: 6.18399  Sterimol/L: 20.2399 
 
 Surface and Volume Properties
  Accessible surface: 709.858  Positive charged surface: 385.651  Negative charged surface: 324.207  Volume: 382.875
  Hydrophobic surface: 331.968  Hydrophilic surface: 377.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03000979
PUBCHEM-ZINC03143991