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NCID-ZINC05822860

 MMsINC code: MMs02502744
Type: Neutral
Formula: C30H18O12
SMILES:   O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(O)c2-c1c(ccc(O)c1O)C=1O
c2c(C(=O)C=1)c(O)cc(O)c2
InChI:   InChI=1/C30H18O12/c31-12-6-17(35)26-20(38)10-23(41-24(26)7-12)13-2-4-15(33)29(40)25(13)28-19(37)8-18(36)27-21(39)9-22(42-30(27)28)11-1-3-14(32)16(34)5-11/h1-10,31-37,40H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.939 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: 0.439811  Sterimol/B1: 3.79696  Sterimol/B2: 5.17576  Sterimol/B3: 6.36588
  Sterimol/B4: 9.6619  Sterimol/L: 15.7007 
 
 Surface and Volume Properties
  Accessible surface: 750.499  Positive charged surface: 426.559  Negative charged surface: 323.94  Volume: 468.875
  Hydrophobic surface: 330.499  Hydrophilic surface: 420
 
 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.