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PUBCHEM-ZINC04098736

 MMsINC code: MMs03091217
Type: Neutral
Formula: C21H30O10
SMILES:   O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1ccc(cc1)CC=C
InChI:   InChI=1/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.461 g/mol  logS: -2.5059  SlogP: -1.55443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123746  Sterimol/B1: 3.18699  Sterimol/B2: 4.48176  Sterimol/B3: 5.31624
  Sterimol/B4: 9.3087  Sterimol/L: 15.2482 
 
 Surface and Volume Properties
  Accessible surface: 700.723  Positive charged surface: 474.478  Negative charged surface: 226.246  Volume: 402.375
  Hydrophobic surface: 371.166  Hydrophilic surface: 329.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.