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NCID-ZINC01565921

 MMsINC code: MMs02227360
Type: Neutral
Formula: C26H20O7
SMILES:   Oc1c2c(cccc2)c(cc1C(O)=O)C(=O)CCCc1cc(C(O)=O)c(O)c2c1cccc2
InChI:   InChI=1/C26H20O7/c27-22(19-13-21(26(32)33)24(29)18-10-4-2-8-16(18)19)11-5-6-14-12-20(25(30)31)23(28)17-9-3-1-7-15(14)17/h1-4,7-10,12-13,28-29H,5-6,11H2,(H,30,31)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.439 g/mol  logS: -6.88696  SlogP: 5.00617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118236  Sterimol/B1: 2.36104  Sterimol/B2: 3.78041  Sterimol/B3: 7.41421
  Sterimol/B4: 8.22242  Sterimol/L: 17.9844 
 
 Surface and Volume Properties
  Accessible surface: 700.776  Positive charged surface: 395.034  Negative charged surface: 283.863  Volume: 401.5
  Hydrophobic surface: 426.491  Hydrophilic surface: 274.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs02227361
NCID-ZINC01565921