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PUBCHEM-ZINC06031728

 MMsINC code: MMs03504339
Type: Neutral
Formula: C17H24O6
SMILES:   O1C2(CC3(C(=CC2O)C2OC2C(OC(=O)C)C3C)C)C1(CO)C
InChI:   InChI=1/C17H24O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,11-14,18,20H,6-7H2,1-4H3/t8-,11+,12+,13+,14-,15+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.373 g/mol  logS: -2.20126  SlogP: 0.5525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117748  Sterimol/B1: 2.22649  Sterimol/B2: 2.74337  Sterimol/B3: 4.67927
  Sterimol/B4: 6.78483  Sterimol/L: 15.5462 
 
 Surface and Volume Properties
  Accessible surface: 525.105  Positive charged surface: 344.954  Negative charged surface: 180.152  Volume: 301.375
  Hydrophobic surface: 325.982  Hydrophilic surface: 199.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.