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NCID-ZINC04683260

 MMsINC code: MMs02392888
Type: Neutral
Formula: C23H28O12
SMILES:   O1C(C(OC)=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(C(OCC)=O)c1cc
ccc1
InChI:   InChI=1/C23H28O12/c1-6-30-22(28)16(15-10-8-7-9-11-15)34-23-20(33-14(4)26)18(32-13(3)25)17(31-12(2)24)19(35-23)21(27)29-5/h7-11,16-20,23H,6H2,1-5H3/t16-,17+,18-,19-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.465 g/mol  logS: -4.06343  SlogP: 1.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208811  Sterimol/B1: 3.13513  Sterimol/B2: 5.15994  Sterimol/B3: 6.18027
  Sterimol/B4: 7.75148  Sterimol/L: 16.6314 
 
 Surface and Volume Properties
  Accessible surface: 761.095  Positive charged surface: 513.611  Negative charged surface: 247.484  Volume: 439.5
  Hydrophobic surface: 613.998  Hydrophilic surface: 147.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.