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NCID-ZINC05338947

 MMsINC code: MMs02452123
Type: Neutral
Formula: C14H22O10
SMILES:   O(C(C(OC(=O)C)C(O)CO)C(OC(=O)C)COC(=O)C)C(=O)C
InChI:   InChI=1/C14H22O10/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h11-15,20H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.32 g/mol  logS: -0.84758  SlogP: -1.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.556483  Sterimol/B1: 3.38006  Sterimol/B2: 5.17826  Sterimol/B3: 6.66589
  Sterimol/B4: 7.57847  Sterimol/L: 13.8997 
 
 Surface and Volume Properties
  Accessible surface: 595.242  Positive charged surface: 367.305  Negative charged surface: 227.937  Volume: 307.875
  Hydrophobic surface: 388.839  Hydrophilic surface: 206.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.