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NCID-ZINC06004186

 MMsINC code: MMs02515289
Type: Neutral
Formula: C30H28O10
SMILES:   O(C)C1=C2c3c4C(C(C(O)C)C2C(O)C)=C(OC)C(=O)c2c4c(c4c3c(C1=O)c
(O)cc4OC)c(OC)cc2O
InChI:   InChI=1/C30H28O10/c1-9(31)15-16(10(2)32)26-24-22-18(28(36)30(26)40-6)12(34)8-14(38-4)20(22)19-13(37-3)7-11(33)17-21(19)23(24)25(15)29(39-5)27(17)35/h7-10,15-16,31-34H,1-6H3/t9-,10+,15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=415.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.544 g/mol  logS: -6.4869  SlogP: 3.5366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957035  Sterimol/B1: 3.46687  Sterimol/B2: 4.99418  Sterimol/B3: 6.68926
  Sterimol/B4: 6.69804  Sterimol/L: 15.8435 
 
 Surface and Volume Properties
  Accessible surface: 688.351  Positive charged surface: 533.06  Negative charged surface: 137.155  Volume: 468.25
  Hydrophobic surface: 457.978  Hydrophilic surface: 230.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.