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AURORAFEINCHEMIE-ZINC04082212

 MMsINC code: MMs00467211
Type: Neutral
Formula: C17H24O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2=O)C)C(OC)=O
InChI:   InChI=1/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13+,14+,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.369 g/mol  logS: -0.7479  SlogP: -1.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693302  Sterimol/B1: 2.18558  Sterimol/B2: 3.35426  Sterimol/B3: 3.79409
  Sterimol/B4: 9.13108  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 606.188  Positive charged surface: 448.533  Negative charged surface: 157.655  Volume: 334.625
  Hydrophobic surface: 347.66  Hydrophilic surface: 258.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.