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PUBCHEM-ZINC04654697

 MMsINC code: MMs03147254
Type: Neutral
Formula: C21H14O8
SMILES:   O(C)c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(cc(O)c(C(O)=O)c2C)c1
InChI:   InChI=1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.335 g/mol  logS: -5.17073  SlogP: 2.74722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145925  Sterimol/B1: 2.35272  Sterimol/B2: 2.48843  Sterimol/B3: 3.24971
  Sterimol/B4: 6.84933  Sterimol/L: 18.6253 
 
 Surface and Volume Properties
  Accessible surface: 584.523  Positive charged surface: 350.714  Negative charged surface: 223.429  Volume: 331
  Hydrophobic surface: 315.989  Hydrophilic surface: 268.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03147255
PUBCHEM-ZINC04654697