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NCID-ZINC05822862

 MMsINC code: MMs02502745
Type: Neutral
Formula: C30H18O12
SMILES:   O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(O)c2-c1cc(cc(O)c1O)C=1O
c2c(C(=O)C=1)c(O)cc(O)c2
InChI:   InChI=1/C30H18O12/c31-13-6-17(34)27-20(37)9-24(41-25(27)7-13)12-3-14(29(40)22(39)5-12)26-18(35)8-19(36)28-21(38)10-23(42-30(26)28)11-1-2-15(32)16(33)4-11/h1-10,31-36,39-40H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.547 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: 0.263408  Sterimol/B1: 4.91812  Sterimol/B2: 4.951  Sterimol/B3: 7.47498
  Sterimol/B4: 9.82273  Sterimol/L: 16.5416 
 
 Surface and Volume Properties
  Accessible surface: 803.217  Positive charged surface: 465.751  Negative charged surface: 337.19  Volume: 468.875
  Hydrophobic surface: 370.933  Hydrophilic surface: 432.284
 
 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.