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NCID-ZINC05760187

 MMsINC code: MMs02495912
Type: Neutral
Formula: C16H22O8
SMILES:   O1C(CC=CC1=O)\C=C/C(OC(=O)C)C(O)C(O)C(OC(=O)C)C
InChI:   InChI=1/C16H22O8/c1-9(22-10(2)17)15(20)16(21)13(23-11(3)18)8-7-12-5-4-6-14(19)24-12/h4,6-9,12-13,15-16,20-21H,5H2,1-3H3/b8-7-/t9-,12-,13+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=94.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.344 g/mol  logS: -1.7943  SlogP: 0.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158231  Sterimol/B1: 2.39226  Sterimol/B2: 5.29725  Sterimol/B3: 5.97876
  Sterimol/B4: 7.02843  Sterimol/L: 13.2928 
 
 Surface and Volume Properties
  Accessible surface: 584.376  Positive charged surface: 349.825  Negative charged surface: 234.55  Volume: 314.25
  Hydrophobic surface: 379.719  Hydrophilic surface: 204.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.