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NCID-ZINC01585286

 MMsINC code: MMs02241667
Type: Neutral
Formula: C31H20O10
SMILES:   O1c2c(C(=O)C=C1c1cc(Oc3ccc(cc3)C=3Oc4c(C(=O)C=3)c(O)cc(O)c4)
c(OC)cc1)c(O)cc(O)c2
InChI:   InChI=1/C31H20O10/c1-38-24-7-4-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)8-27(24)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.491 g/mol  logS: -8.09739  SlogP: 5.5423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065202  Sterimol/B1: 2.15654  Sterimol/B2: 4.72565  Sterimol/B3: 4.97121
  Sterimol/B4: 12.5884  Sterimol/L: 22.2122 
 
 Surface and Volume Properties
  Accessible surface: 828.671  Positive charged surface: 499.17  Negative charged surface: 329.501  Volume: 475.5
  Hydrophobic surface: 559.611  Hydrophilic surface: 269.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.