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PUBCHEM-ZINC03874710

 MMsINC code: MMs03082524
Type: Neutral
Formula: C21H24O7
SMILES:   Oc1c2c(ccc1C)cc1c(C(=O)CC(C1)C(OC)C(=O)C(O)C(O)C)c2O
InChI:   InChI=1/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -3.54248  SlogP: 1.63029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106202  Sterimol/B1: 3.83896  Sterimol/B2: 3.87647  Sterimol/B3: 4.99653
  Sterimol/B4: 5.22669  Sterimol/L: 17.5606 
 
 Surface and Volume Properties
  Accessible surface: 619.804  Positive charged surface: 411.575  Negative charged surface: 198.826  Volume: 355.625
  Hydrophobic surface: 410.642  Hydrophilic surface: 209.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.