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PUBCHEM-ZINC01444581

 MMsINC code: MMs02806270
Type: Neutral
Formula: C15H20O8
SMILES:   O1\C(=C/C(OCC)=O)\C(C2CC1(O)C1OC2CO1)C(OCC)=O
InChI:   InChI=1/C15H20O8/c1-3-19-11(16)5-9-12(13(17)20-4-2)8-6-15(18,23-9)14-21-7-10(8)22-14/h5,8,10,12,14,18H,3-4,6-7H2,1-2H3/b9-5-/t8-,10+,12-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=114.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.317 g/mol  logS: -2.15406  SlogP: 0.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157334  Sterimol/B1: 3.50071  Sterimol/B2: 4.9633  Sterimol/B3: 5.88809
  Sterimol/B4: 7.27038  Sterimol/L: 13.1707 
 
 Surface and Volume Properties
  Accessible surface: 550.918  Positive charged surface: 407.937  Negative charged surface: 142.981  Volume: 284.875
  Hydrophobic surface: 369.691  Hydrophilic surface: 181.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.