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PUBCHEM-ZINC05431959

 MMsINC code: MMs03268250
Type: Neutral
Formula: C17H20O7
SMILES:   O1C2C(CC3C(C4OC(OC4O)C3=C)(C2)COC(=O)C)C(=C)C1=O
InChI:   InChI=1/C17H20O7/c1-7-10-4-11-8(2)16-23-13(15(20)24-16)17(11,6-21-9(3)18)5-12(10)22-14(7)19/h10-13,15-16,20H,1-2,4-6H2,3H3/t10-,11+,12-,13-,15-,16+,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.34 g/mol  logS: -1.73283  SlogP: 0.6734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368541  Sterimol/B1: 2.07535  Sterimol/B2: 4.31544  Sterimol/B3: 4.50834
  Sterimol/B4: 9.70079  Sterimol/L: 12.3776 
 
 Surface and Volume Properties
  Accessible surface: 516.178  Positive charged surface: 310.099  Negative charged surface: 206.079  Volume: 294.75
  Hydrophobic surface: 276.841  Hydrophilic surface: 239.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.