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NCID-ZINC05822859

 MMsINC code: MMs02502743
Type: Neutral
Formula: C30H18O12
SMILES:   O1c2c(C(=O)C=C1c1ccc(O)c(O)c1-c1c(O)c3c(OC(=CC3=O)c3cc(O)c(O
)cc3)cc1O)c(O)cc(O)c2
InChI:   InChI=1/C30H18O12/c31-12-6-17(35)26-18(36)9-22(42-23(26)7-12)13-2-4-15(33)29(39)25(13)28-20(38)10-24-27(30(28)40)19(37)8-21(41-24)11-1-3-14(32)16(34)5-11/h1-10,31-35,38-40H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.462 g/mol  logS: -7.24288  SlogP: 4.2308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127784  Sterimol/B1: 3.66805  Sterimol/B2: 5.28748  Sterimol/B3: 5.67123
  Sterimol/B4: 8.09049  Sterimol/L: 18.9865 
 
 Surface and Volume Properties
  Accessible surface: 766.389  Positive charged surface: 449.017  Negative charged surface: 317.372  Volume: 469.125
  Hydrophobic surface: 367.352  Hydrophilic surface: 399.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.